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AURORAFEINCHEMIE-ZINC06732096

 MMsINC code: MMs00480082
Type: Tautomer
Formula: C15H15N3
SMILES:   [nH]1c2c(cccc2)c(CCN)c1-c1ccncc1
InChI:   InChI=1/C15H15N3/c16-8-5-13-12-3-1-2-4-14(12)18-15(13)11-6-9-17-10-7-11/h1-4,6-7,9-10,18H,5,8,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.306 g/mol  logS: -2.53821  SlogP: 2.73107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101499  Sterimol/B1: 3.18243  Sterimol/B2: 3.23511  Sterimol/B3: 4.73026
  Sterimol/B4: 5.33006  Sterimol/L: 13.0991 
 
 Surface and Volume Properties
  Accessible surface: 470.706  Positive charged surface: 325.725  Negative charged surface: 140.262  Volume: 243.625
  Hydrophobic surface: 366.617  Hydrophilic surface: 104.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:


MMs00480081
AURORAFEINCHEMIE-ZINC06732096