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NCID-ZINC01577969

 MMsINC code: MMs02236121
Type: Neutral
Formula: C5H8N4O
SMILES:   O=C1N=C(NC)C(N)=CN1
InChI:   InChI=1/C5H8N4O/c1-7-4-3(6)2-8-5(10)9-4/h2H,6H2,1H3,(H2,7,8,9,10)

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Potential Energy
Epot(MMFF94)=16.9781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.146 g/mol  logS: -0.26473  SlogP: -0.8724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021367  Sterimol/B1: 2.37505  Sterimol/B2: 2.37534  Sterimol/B3: 4.2782
  Sterimol/B4: 4.68951  Sterimol/L: 9.57681 
 
 Surface and Volume Properties
  Accessible surface: 311.596  Positive charged surface: 227.731  Negative charged surface: 83.8643  Volume: 126.75
  Hydrophobic surface: 137.695  Hydrophilic surface: 173.901
 
 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.