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KEYORGANICS-ZINC01384374

 MMsINC code: MMs02095300
Type: Neutral
Formula: C20H13N3O3
SMILES:   O1c2cc(ccc2OC1)/C(=C/c1cc(Oc2ncccn2)ccc1)/C#N
InChI:   InChI=1/C20H13N3O3/c21-12-16(15-5-6-18-19(11-15)25-13-24-18)9-14-3-1-4-17(10-14)26-20-22-7-2-8-23-20/h1-11H,13H2/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.342 g/mol  logS: -5.26153  SlogP: 4.06178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712522  Sterimol/B1: 2.42564  Sterimol/B2: 3.14038  Sterimol/B3: 5.1475
  Sterimol/B4: 8.43987  Sterimol/L: 17.199 
 
 Surface and Volume Properties
  Accessible surface: 603.545  Positive charged surface: 377.232  Negative charged surface: 226.313  Volume: 317.5
  Hydrophobic surface: 463.989  Hydrophilic surface: 139.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.