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NCID-ZINC01667421

 MMsINC code: MMs02303588
Type: Neutral
Formula: C5H7N3O
SMILES:   O=C1NC(=CC(=N1)N)C
InChI:   InChI=1/C5H7N3O/c1-3-2-4(6)8-5(9)7-3/h2H,1H3,(H3,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.2321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.131 g/mol  logS: -0.91997  SlogP: -0.0294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262093  Sterimol/B1: 2.0988  Sterimol/B2: 2.51199  Sterimol/B3: 2.51344
  Sterimol/B4: 5.72226  Sterimol/L: 9.27481 
 
 Surface and Volume Properties
  Accessible surface: 293.535  Positive charged surface: 180.046  Negative charged surface: 113.489  Volume: 115.625
  Hydrophobic surface: 117.763  Hydrophilic surface: 175.772
 
 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.