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CHEMBRIDGE-ZINC04947284

 MMsINC code: MMs00812293
Type: Tautomer
Formula: C9H11N5
SMILES:   n1ccccc1NC(n1ncnc1)C
InChI:   InChI=1/C9H11N5/c1-8(14-7-10-6-12-14)13-9-4-2-3-5-11-9/h2-8H,1H3,(H,11,13)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.222 g/mol  logS: -0.72925  SlogP: 1.3992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843339  Sterimol/B1: 2.31626  Sterimol/B2: 2.33995  Sterimol/B3: 4.32718
  Sterimol/B4: 5.10324  Sterimol/L: 12.7622 
 
 Surface and Volume Properties
  Accessible surface: 397.496  Positive charged surface: 281.327  Negative charged surface: 116.169  Volume: 184.375
  Hydrophobic surface: 267.133  Hydrophilic surface: 130.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00812292
CHEMBRIDGE-ZINC04947284