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ASINEX-ZINC04848447

 MMsINC code: MMs00378834
Type: Neutral
Formula: C17H19N3O2
SMILES:   Oc1ccc(cc1)-c1nc2n(C=CC(=C2)C)c1NCCOC
InChI:   InChI=1/C17H19N3O2/c1-12-7-9-20-15(11-12)19-16(17(20)18-8-10-22-2)13-3-5-14(21)6-4-13/h3-7,9,11,18,21H,8,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.358 g/mol  logS: -3.22971  SlogP: 3.2016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368473  Sterimol/B1: 2.58696  Sterimol/B2: 3.33013  Sterimol/B3: 4.4156
  Sterimol/B4: 8.56813  Sterimol/L: 15.2612 
 
 Surface and Volume Properties
  Accessible surface: 558.706  Positive charged surface: 374.22  Negative charged surface: 184.486  Volume: 292
  Hydrophobic surface: 482.865  Hydrophilic surface: 75.841
 
 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: no related molecules available.