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PUBCHEM-ZINC01702389

 MMsINC code: MMs02818827
Type: Neutral
Formula: C5H5N5O
SMILES:   o1nc2c(nc(nc2N)C)n1
InChI:   InChI=1/C5H5N5O/c1-2-7-4(6)3-5(8-2)10-11-9-3/h1H3,(H2,6,7,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.129 g/mol  logS: -1.53132  SlogP: -0.09658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234991  Sterimol/B1: 2.09824  Sterimol/B2: 2.51212  Sterimol/B3: 4.2516
  Sterimol/B4: 4.51481  Sterimol/L: 9.30485 
 
 Surface and Volume Properties
  Accessible surface: 304.841  Positive charged surface: 190.578  Negative charged surface: 114.263  Volume: 123.5
  Hydrophobic surface: 87.3853  Hydrophilic surface: 217.4557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.