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NCID-ZINC01712722

 MMsINC code: MMs02339447
Type: Tautomer
Formula: C9H10N4
SMILES:   [nH]1nnnc1CCc1ccccc1
InChI:   InChI=1/C9H10N4/c1-2-4-8(5-3-1)6-7-9-10-12-13-11-9/h1-5H,6-7H2,(H,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.207 g/mol  logS: -1.03168  SlogP: 0.98484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536213  Sterimol/B1: 2.51623  Sterimol/B2: 3.15284  Sterimol/B3: 3.5792
  Sterimol/B4: 3.78841  Sterimol/L: 12.9956 
 
 Surface and Volume Properties
  Accessible surface: 377.395  Positive charged surface: 195.518  Negative charged surface: 147.903  Volume: 170.125
  Hydrophobic surface: 292.109  Hydrophilic surface: 85.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs02339446
NCID-ZINC01712722