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NCID-ZINC01690281

 MMsINC code: MMs02322607
Type: Neutral
Formula: C4H6N4O
SMILES:   O=C1NC(N)=CC(=N1)N
InChI:   InChI=1/C4H6N4O/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9)

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Potential Energy
Epot(MMFF94)=-25.0795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.119 g/mol  logS: -0.65993  SlogP: -1.1331  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.15978e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.10033  Sterimol/B3: 2.5646
  Sterimol/B4: 5.64667  Sterimol/L: 9.01326 
 
 Surface and Volume Properties
  Accessible surface: 274.157  Positive charged surface: 181.414  Negative charged surface: 92.7427  Volume: 105.5
  Hydrophobic surface: 32.036  Hydrophilic surface: 242.121
 
 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.