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NCID-ZINC01719389

 MMsINC code: MMs02344541
Type: Neutral
Formula: C5H6N4O
SMILES:   O=C(N)c1nccnc1N
InChI:   InChI=1/C5H6N4O/c6-4-3(5(7)10)8-1-2-9-4/h1-2H,(H2,6,9)(H2,7,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.13 g/mol  logS: 0.69422  SlogP: -0.8423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000980262  Sterimol/B1: 2.097  Sterimol/B2: 2.12772  Sterimol/B3: 2.45282
  Sterimol/B4: 5.78707  Sterimol/L: 9.74062 
 
 Surface and Volume Properties
  Accessible surface: 293.374  Positive charged surface: 227.579  Negative charged surface: 65.7957  Volume: 120.875
  Hydrophobic surface: 96.4242  Hydrophilic surface: 196.9498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.