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NCID-ZINC01693115

 MMsINC code: MMs02324710
Type: Neutral
Formula: C4H6N4O
SMILES:   O=C1N=C(N)C(N)=CN1
InChI:   InChI=1/C4H6N4O/c5-2-1-7-4(9)8-3(2)6/h1H,5H2,(H3,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.119 g/mol  logS: -0.37072  SlogP: -1.1331  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.76428e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09789  Sterimol/B3: 2.56197
  Sterimol/B4: 4.91319  Sterimol/L: 8.41329 
 
 Surface and Volume Properties
  Accessible surface: 270.517  Positive charged surface: 172.168  Negative charged surface: 98.3495  Volume: 107
  Hydrophobic surface: 50.1387  Hydrophilic surface: 220.3783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.