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NCID-ZINC01701197

 MMsINC code: MMs02330769
Type: Ionized
Formula: C9H13N2O+
SMILES:   O(CC[NH+]1CC1)c1ncccc1
InChI:   InChI=1/C9H12N2O/c1-2-4-10-9(3-1)12-8-7-11-5-6-11/h1-4H,5-8H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.216 g/mol  logS: -0.51072  SlogP: -0.6411  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0746223  Sterimol/B1: 2.61958  Sterimol/B2: 3.40167  Sterimol/B3: 3.60471
  Sterimol/B4: 4.81375  Sterimol/L: 12.8243 
 
 Surface and Volume Properties
  Accessible surface: 393.186  Positive charged surface: 327.936  Negative charged surface: 65.2497  Volume: 176.625
  Hydrophobic surface: 354.796  Hydrophilic surface: 38.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02330768
NCID-ZINC01701197