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NCID-ZINC05052572

 MMsINC code: MMs02433988
Type: Neutral
Formula: C5H5N5O
SMILES:   O=C1NN=Nc2nc([nH]c12)C
InChI:   InChI=1/C5H5N5O/c1-2-6-3-4(7-2)8-10-9-5(3)11/h1H3,(H2,6,7,8,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.129 g/mol  logS: -0.9214  SlogP: 0.46022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017596  Sterimol/B1: 2.0974  Sterimol/B2: 2.51192  Sterimol/B3: 3.67583
  Sterimol/B4: 3.84168  Sterimol/L: 10.1585 
 
 Surface and Volume Properties
  Accessible surface: 304.481  Positive charged surface: 159.305  Negative charged surface: 145.176  Volume: 121.125
  Hydrophobic surface: 154.71  Hydrophilic surface: 149.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.