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PUBCHEM-ZINC03591066

 MMsINC code: MMs03018043
Type: Ionized
Formula: C15H14N3O+
SMILES:   Oc1ccccc1-c1[nH]c2c(c1)cc(cc2)C(=[NH2+])N
InChI:   InChI=1/C15H13N3O/c16-15(17)9-5-6-12-10(7-9)8-13(18-12)11-3-1-2-4-14(11)19/h1-8,18-19H,(H3,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.297 g/mol  logS: -4.1365  SlogP: 1.0049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303364  Sterimol/B1: 2.42365  Sterimol/B2: 2.53683  Sterimol/B3: 3.12691
  Sterimol/B4: 5.64552  Sterimol/L: 16.0294 
 
 Surface and Volume Properties
  Accessible surface: 488.593  Positive charged surface: 304.172  Negative charged surface: 178.386  Volume: 246
  Hydrophobic surface: 306.22  Hydrophilic surface: 182.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03018042
PUBCHEM-ZINC03591066