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PUBCHEM-ZINC00330400

 MMsINC code: MMs02656463
Type: Neutral
Formula: C5H7N3O2
SMILES:   O=C1N(C)C(=O)NC(N)=C1
InChI:   InChI=1/C5H7N3O2/c1-8-4(9)2-3(6)7-5(8)10/h2H,6H2,1H3,(H,7,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-28.3005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.13 g/mol  logS: -0.35318  SlogP: -1.0319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202996  Sterimol/B1: 2.09873  Sterimol/B2: 2.51307  Sterimol/B3: 3.95089
  Sterimol/B4: 3.97955  Sterimol/L: 9.48416 
 
 Surface and Volume Properties
  Accessible surface: 300.342  Positive charged surface: 209.477  Negative charged surface: 90.8648  Volume: 120.375
  Hydrophobic surface: 111.326  Hydrophilic surface: 189.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.