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NCID-ZINC05502731

 MMsINC code: MMs02469074
Type: Neutral
Formula: C5H8N4O
SMILES:   O=C1N=C(NC(N)=C1)NC
InChI:   InChI=1/C5H8N4O/c1-7-5-8-3(6)2-4(10)9-5/h2H,1H3,(H4,6,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-26.5301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.146 g/mol  logS: -0.55394  SlogP: -1.5083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162472  Sterimol/B1: 2.37502  Sterimol/B2: 2.37509  Sterimol/B3: 3.25841
  Sterimol/B4: 4.80977  Sterimol/L: 10.4839 
 
 Surface and Volume Properties
  Accessible surface: 311.079  Positive charged surface: 233.339  Negative charged surface: 77.7407  Volume: 126
  Hydrophobic surface: 121.682  Hydrophilic surface: 189.397
 
 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.