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NCID-ZINC01577770

 MMsINC code: MMs02235964
Type: Neutral
Formula: C5H8N4O
SMILES:   O=C1NC(=NC(C)=C1N)N
InChI:   InChI=1/C5H8N4O/c1-2-3(6)4(10)9-5(7)8-2/h6H2,1H3,(H3,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.78963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.146 g/mol  logS: -0.67688  SlogP: -1.3789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02019  Sterimol/B1: 2.09766  Sterimol/B2: 2.40196  Sterimol/B3: 2.51211
  Sterimol/B4: 6.14437  Sterimol/L: 9.23103 
 
 Surface and Volume Properties
  Accessible surface: 305.74  Positive charged surface: 216.745  Negative charged surface: 88.9942  Volume: 124
  Hydrophobic surface: 92.7177  Hydrophilic surface: 213.0223
 
 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.