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OTAVA-ZINC00580198

 MMsINC code: MMs02555409
Type: Neutral
Formula: C14H14N3+
SMILES:   [nH+]1c2c([nH]c1Nc1ccc(cc1)C)cccc2
InChI:   InChI=1/C14H13N3/c1-10-6-8-11(9-7-10)15-14-16-12-4-2-3-5-13(12)17-14/h2-9H,1H3,(H2,15,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.287 g/mol  logS: -4.47617  SlogP: 3.03402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253034  Sterimol/B1: 2.68449  Sterimol/B2: 2.69997  Sterimol/B3: 3.00193
  Sterimol/B4: 5.08737  Sterimol/L: 15.1948 
 
 Surface and Volume Properties
  Accessible surface: 458.813  Positive charged surface: 293.717  Negative charged surface: 165.096  Volume: 230.75
  Hydrophobic surface: 369.059  Hydrophilic surface: 89.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs02555410
OTAVA-ZINC00580198