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CHEMBLOCK-ZINC01425312

 MMsINC code: MMs00520577
Type: Tautomer
Formula: C18H15N7
SMILES:   [nH]1nc(c(c1)C1n2c3c(nc2N=C(N1)N)cccc3)-c1ccccc1
InChI:   InChI=1/C18H15N7/c19-17-22-16(12-10-20-24-15(12)11-6-2-1-3-7-11)25-14-9-5-4-8-13(14)21-18(25)23-17/h1-10,16H,(H,20,24)(H3,19,21,22,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.367 g/mol  logS: -5.17309  SlogP: 2.6182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177494  Sterimol/B1: 2.56862  Sterimol/B2: 3.31265  Sterimol/B3: 6.47309
  Sterimol/B4: 7.53962  Sterimol/L: 15.0922 
 
 Surface and Volume Properties
  Accessible surface: 548.379  Positive charged surface: 318.636  Negative charged surface: 229.743  Volume: 306.625
  Hydrophobic surface: 331.65  Hydrophilic surface: 216.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00520576
CHEMBLOCK-ZINC01425312