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PUBCHEM-ZINC05974222

 MMsINC code: MMs03469874
Type: Ionized
Formula: C21H19N9+2
SMILES:   [NH2+]=C(N)c1cc2[nH]c(nc2cc1)-c1nc(ccc1)-c1[nH]c2cc(ccc2n1)C
(=[NH2+])N
InChI:   InChI=1/C21H17N9/c22-18(23)10-4-6-12-16(8-10)29-20(27-12)14-2-1-3-15(26-14)21-28-13-7-5-11(19(24)25)9-17(13)30-21/h1-9H,(H3,22,23)(H3,24,25)(H,27,29)(H,28,30)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.446 g/mol  logS: -7.13204  SlogP: -0.903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156007  Sterimol/B1: 2.57187  Sterimol/B2: 2.88806  Sterimol/B3: 3.15521
  Sterimol/B4: 10.3979  Sterimol/L: 18.1936 
 
 Surface and Volume Properties
  Accessible surface: 689.91  Positive charged surface: 460.036  Negative charged surface: 229.874  Volume: 370.5
  Hydrophobic surface: 354.622  Hydrophilic surface: 335.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs03469873
PUBCHEM-ZINC05974222