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PUBCHEM-ZINC05962423

 MMsINC code: MMs03462695
Type: Neutral
Formula: C4H11N3O
SMILES:   ON\C(=N/C(C)C)\N
InChI:   InChI=1/C4H11N3O/c1-3(2)6-4(5)7-8/h3,8H,1-2H3,(H3,5,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.152 g/mol  logS: -0.36889  SlogP: -0.3117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230835  Sterimol/B1: 2.39765  Sterimol/B2: 3.37365  Sterimol/B3: 3.80335
  Sterimol/B4: 4.82653  Sterimol/L: 8.98563 
 
 Surface and Volume Properties
  Accessible surface: 311.445  Positive charged surface: 225.002  Negative charged surface: 86.4432  Volume: 119.75
  Hydrophobic surface: 114.748  Hydrophilic surface: 196.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.