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CHEMDIV-ZINC05274526

 MMsINC code: MMs00995617
Type: Neutral
Formula: C17H19N3O
SMILES:   O(C)c1cc2c([nH]cc2CCNCc2cccnc2)cc1
InChI:   InChI=1/C17H19N3O/c1-21-15-4-5-17-16(9-15)14(12-20-17)6-8-19-11-13-3-2-7-18-10-13/h2-5,7,9-10,12,19-20H,6,8,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.359 g/mol  logS: -2.03689  SlogP: 3.17017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277169  Sterimol/B1: 2.5681  Sterimol/B2: 3.09738  Sterimol/B3: 3.2156
  Sterimol/B4: 8.32622  Sterimol/L: 16.9821 
 
 Surface and Volume Properties
  Accessible surface: 563.376  Positive charged surface: 411.904  Negative charged surface: 146.372  Volume: 286.75
  Hydrophobic surface: 469.523  Hydrophilic surface: 93.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00995618
CHEMDIV-ZINC05274526