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PUBCHEM-ZINC06613373

 MMsINC code: MMs03818429
Type: Neutral
Formula: C3H5N3O2
SMILES:   O=C1N(N)C(=O)NC1
InChI:   InChI=1/C3H5N3O2/c4-6-2(7)1-5-3(6)8/h1,4H2,(H,5,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.092 g/mol  logS: -0.12041  SlogP: -1.5881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603831  Sterimol/B1: 2.35625  Sterimol/B2: 2.40237  Sterimol/B3: 3.57773
  Sterimol/B4: 4.36752  Sterimol/L: 7.71069 
 
 Surface and Volume Properties
  Accessible surface: 255.211  Positive charged surface: 165.998  Negative charged surface: 89.2129  Volume: 92
  Hydrophobic surface: 43.3744  Hydrophilic surface: 211.8366
 
 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.