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PUBCHEM-ZINC06591318

 MMsINC code: MMs03810338
Type: Neutral
Formula: C4H5N3O2
SMILES:   O=C1N=C(N)C=CN1O
InChI:   InChI=1/C4H5N3O2/c5-3-1-2-7(9)4(8)6-3/h1-2,9H,(H2,5,6,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.103 g/mol  logS: -0.4172  SlogP: -0.3179  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.78655e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0978  Sterimol/B3: 2.66873
  Sterimol/B4: 4.85007  Sterimol/L: 9.18881 
 
 Surface and Volume Properties
  Accessible surface: 270.123  Positive charged surface: 148.676  Negative charged surface: 121.447  Volume: 104
  Hydrophobic surface: 78.834  Hydrophilic surface: 191.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.