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PUBCHEM-ZINC03091423

 MMsINC code: MMs02992250
Type: Neutral
Formula: C5H8N4O2
SMILES:   O=C1NC(=O)NC(N)=C1NC
InChI:   InChI=1/C5H8N4O2/c1-7-2-3(6)8-5(11)9-4(2)10/h7H,1H3,(H4,6,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.33705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.145 g/mol  logS: -0.29166  SlogP: -1.827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204885  Sterimol/B1: 2.37487  Sterimol/B2: 2.37524  Sterimol/B3: 3.70505
  Sterimol/B4: 4.56869  Sterimol/L: 10.2886 
 
 Surface and Volume Properties
  Accessible surface: 306.082  Positive charged surface: 232.526  Negative charged surface: 73.5562  Volume: 130.875
  Hydrophobic surface: 86.0668  Hydrophilic surface: 220.0152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.