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PUBCHEM-ZINC05893154

 MMsINC code: MMs03432672
Type: Neutral
Formula: C21H19N9
SMILES:   [nH]1c2cc(ccc2nc1-c1n(C)c(cc1)-c1[nH]c2cc(ccc2n1)C(N)=N)C(N)
=N
InChI:   InChI=1/C21H19N9/c1-30-16(20-26-12-4-2-10(18(22)23)8-14(12)28-20)6-7-17(30)21-27-13-5-3-11(19(24)25)9-15(13)29-21/h2-9H,1H3,(H3,22,23)(H3,24,25)(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.446 g/mol  logS: -6.77619  SlogP: 3.03904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00141639  Sterimol/B1: 2.17389  Sterimol/B2: 2.48151  Sterimol/B3: 4.39055
  Sterimol/B4: 5.92806  Sterimol/L: 21.8781 
 
 Surface and Volume Properties
  Accessible surface: 657.556  Positive charged surface: 384.626  Negative charged surface: 272.931  Volume: 367.875
  Hydrophobic surface: 374.129  Hydrophilic surface: 283.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03432673
PUBCHEM-ZINC05893154