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NCID-ZINC05640166

 MMsINC code: MMs02481645
Type: Neutral
Formula: C4H3N3O3
SMILES:   O=C1NC(=O)NC=C1N=O
InChI:   InChI=1/C4H3N3O3/c8-3-2(7-10)1-5-4(9)6-3/h1H,(H2,5,6,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.55702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.086 g/mol  logS: -0.90602  SlogP: -0.5664  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.35894e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09768  Sterimol/B3: 2.57202
  Sterimol/B4: 5.29856  Sterimol/L: 9.43509 
 
 Surface and Volume Properties
  Accessible surface: 266.7  Positive charged surface: 110.297  Negative charged surface: 156.403  Volume: 104.25
  Hydrophobic surface: 97.4281  Hydrophilic surface: 169.2719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.