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NCID-ZINC01615910

 MMsINC code: MMs02265539
Type: Neutral
Formula: C5H4N4O
SMILES:   o1c2ncnc(N)c2nc1
InChI:   InChI=1/C5H4N4O/c6-4-3-5(8-1-7-4)10-2-9-3/h1-2H,(H2,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.114 g/mol  logS: -1.71439  SlogP: 0.2  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.8554e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09808  Sterimol/B3: 2.29556
  Sterimol/B4: 5.62417  Sterimol/L: 8.78854 
 
 Surface and Volume Properties
  Accessible surface: 279.641  Positive charged surface: 209.285  Negative charged surface: 70.3565  Volume: 114.375
  Hydrophobic surface: 44.9121  Hydrophilic surface: 234.7289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.