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PUBCHEM-ZINC04772132

 MMsINC code: MMs03168696
Type: Neutral
Formula: C3H4N2O
SMILES:   Oc1n[nH]cc1
InChI:   InChI=1/C3H4N2O/c6-3-1-2-4-5-3/h1-2H,(H2,4,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.58746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.078 g/mol  logS: 0.22977  SlogP: 0.1153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189345  Sterimol/B1: 2.20695  Sterimol/B2: 2.21181  Sterimol/B3: 2.50574
  Sterimol/B4: 4.14108  Sterimol/L: 7.56369 
 
 Surface and Volume Properties
  Accessible surface: 229.534  Positive charged surface: 128.471  Negative charged surface: 101.064  Volume: 76
  Hydrophobic surface: 66.1351  Hydrophilic surface: 163.3989
 
 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


MMs03168697
PUBCHEM-ZINC04772132