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NIH-ZINC00212608

 MMsINC code: MMs02520471
Type: Tautomer
Formula: C14H12N4
SMILES:   n1cnc2nc3n(c2c1-c1ccccc1)CCC3
InChI:   InChI=1/C14H12N4/c1-2-5-10(6-3-1)12-13-14(16-9-15-12)17-11-7-4-8-18(11)13/h1-3,5-6,9H,4,7-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.278 g/mol  logS: -3.97859  SlogP: 2.70587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648213  Sterimol/B1: 2.57754  Sterimol/B2: 2.77339  Sterimol/B3: 3.17764
  Sterimol/B4: 7.95864  Sterimol/L: 12.1744 
 
 Surface and Volume Properties
  Accessible surface: 434.396  Positive charged surface: 289.518  Negative charged surface: 141.266  Volume: 226.875
  Hydrophobic surface: 334.58  Hydrophilic surface: 99.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02520470
NIH-ZINC00212608