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NCID-ZINC01674640

 MMsINC code: MMs02310155
Type: Neutral
Formula: C5H7N3O2
SMILES:   O=C1NC(=O)N(C=C1N)C
InChI:   InChI=1/C5H7N3O2/c1-8-2-3(6)4(9)7-5(8)10/h2H,6H2,1H3,(H,7,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.13 g/mol  logS: -0.06397  SlogP: -1.0319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238419  Sterimol/B1: 2.0981  Sterimol/B2: 2.51306  Sterimol/B3: 2.73164
  Sterimol/B4: 4.83682  Sterimol/L: 9.20837 
 
 Surface and Volume Properties
  Accessible surface: 299.344  Positive charged surface: 207.606  Negative charged surface: 91.7382  Volume: 120.75
  Hydrophobic surface: 117.234  Hydrophilic surface: 182.11
 
 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.