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IBS-ZINC02448905

 MMsINC code: MMs01867834
Type: Neutral
Formula: C7H12N3O+
SMILES:   O=C(n1cc[n+](c1)C)N(C)C
InChI:   InChI=1/C7H12N3O/c1-8(2)7(11)10-5-4-9(3)6-10/h4-6H,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.193 g/mol  logS: 0.12473  SlogP: 0.2015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479327  Sterimol/B1: 2.69884  Sterimol/B2: 2.79715  Sterimol/B3: 3.48727
  Sterimol/B4: 3.856  Sterimol/L: 11.3574 
 
 Surface and Volume Properties
  Accessible surface: 352.548  Positive charged surface: 327.699  Negative charged surface: 24.8486  Volume: 154.75
  Hydrophobic surface: 240.479  Hydrophilic surface: 112.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.