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ASINEX-ZINC04186265

 MMsINC code: MMs00316033
Type: Neutral
Formula: C18H16N4O2
SMILES:   o1cccc1CNc1nc(nc2c1cccc2)NCc1occc1
InChI:   InChI=1/C18H16N4O2/c1-2-8-16-15(7-1)17(19-11-13-5-3-9-23-13)22-18(21-16)20-12-14-6-4-10-24-14/h1-10H,11-12H2,(H2,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.352 g/mol  logS: -5.67928  SlogP: 4.5728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040192  Sterimol/B1: 3.06623  Sterimol/B2: 3.16812  Sterimol/B3: 3.44868
  Sterimol/B4: 8.90164  Sterimol/L: 16.5536 
 
 Surface and Volume Properties
  Accessible surface: 602.422  Positive charged surface: 329.407  Negative charged surface: 267.479  Volume: 304.625
  Hydrophobic surface: 503.148  Hydrophilic surface: 99.274
 
 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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Ions/Tautomers related molecules: no related molecules available.