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NCID-ZINC04714869

 MMsINC code: MMs02395791
Type: Neutral
Formula: C4H6N6O
SMILES:   O=Nc1nc(nc(N)c1N)N
InChI:   InChI=1/C4H6N6O/c5-1-2(6)8-4(7)9-3(1)10-11/h5H2,(H4,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.133 g/mol  logS: -1.13158  SlogP: -0.3789  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.28565e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.09971  Sterimol/B3: 4.61124
  Sterimol/B4: 4.91402  Sterimol/L: 9.25915 
 
 Surface and Volume Properties
  Accessible surface: 304.458  Positive charged surface: 189.85  Negative charged surface: 114.608  Volume: 122.125
  Hydrophobic surface: 70.3216  Hydrophilic surface: 234.1364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.