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CHEMBLOCK-ZINC00492965

 MMsINC code: MMs00504899
Type: Neutral
Formula: C5H4N4O
SMILES:   O=C1N=C(N)C(=CN1)C#N
InChI:   InChI=1/C5H4N4O/c6-1-3-2-8-5(10)9-4(3)7/h2H,(H3,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.35786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.114 g/mol  logS: -1.00077  SlogP: -0.525716  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.28289e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0979  Sterimol/B3: 2.98846
  Sterimol/B4: 4.80971  Sterimol/L: 8.84946 
 
 Surface and Volume Properties
  Accessible surface: 289.388  Positive charged surface: 154.573  Negative charged surface: 134.815  Volume: 115
  Hydrophobic surface: 47.1372  Hydrophilic surface: 242.2508
 
 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.