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PUBCHEM-ZINC06694496

 MMsINC code: MMs03842593
Type: Ionized
Formula: C9H14N3O+
SMILES:   O=C(NCCc1[nH+]c[nH]c1)C1CC1
InChI:   InChI=1/C9H13N3O/c13-9(7-1-2-7)11-4-3-8-5-10-6-12-8/h5-7H,1-4H2,(H,10,12)(H,11,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.231 g/mol  logS: -0.63409  SlogP: -0.10253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450745  Sterimol/B1: 2.29423  Sterimol/B2: 2.8964  Sterimol/B3: 3.07431
  Sterimol/B4: 4.696  Sterimol/L: 13.9052 
 
 Surface and Volume Properties
  Accessible surface: 412.61  Positive charged surface: 340.227  Negative charged surface: 72.3823  Volume: 184.125
  Hydrophobic surface: 219.675  Hydrophilic surface: 192.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03842592
PUBCHEM-ZINC06694496