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PUBCHEM-ZINC05178417

 MMsINC code: MMs03220853
Type: Neutral
Formula: C2H7N3O
SMILES:   O=C(N)CNN
InChI:   InChI=1/C2H7N3O/c3-2(6)1-5-4/h5H,1,4H2,(H2,3,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 89.098 g/mol  logS: 0.45961  SlogP: -2.065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479037  Sterimol/B1: 2.14706  Sterimol/B2: 2.3497  Sterimol/B3: 2.39642
  Sterimol/B4: 3.776  Sterimol/L: 9.08612 
 
 Surface and Volume Properties
  Accessible surface: 254.122  Positive charged surface: 187.027  Negative charged surface: 67.0945  Volume: 83.75
  Hydrophobic surface: 41.0693  Hydrophilic surface: 213.0527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.