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CHEMBLOCK-ZINC01430236

 MMsINC code: MMs00523352
Type: Neutral
Formula: C18H15N7O
SMILES:   Oc1cc(ccc1)-c1n[nH]cc1C1n2c3c(nc2N=C(N1)N)cccc3
InChI:   InChI=1/C18H15N7O/c19-17-22-16(25-14-7-2-1-6-13(14)21-18(25)23-17)12-9-20-24-15(12)10-4-3-5-11(26)8-10/h1-9,16,26H,(H,20,24)(H3,19,21,22,23)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=38.0476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.366 g/mol  logS: -4.81114  SlogP: 2.3238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189875  Sterimol/B1: 2.83323  Sterimol/B2: 3.90207  Sterimol/B3: 4.69605
  Sterimol/B4: 8.15345  Sterimol/L: 13.5646 
 
 Surface and Volume Properties
  Accessible surface: 525.737  Positive charged surface: 313.76  Negative charged surface: 211.976  Volume: 309.25
  Hydrophobic surface: 251.868  Hydrophilic surface: 273.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.