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OTAVA-ZINC05607774

 MMsINC code: MMs02604567
Type: Neutral
Formula: C15H11N3O2
SMILES:   O1c2c(cc(C)c(c2)C)C(=O)c2cc(C#N)c(nc12)N
InChI:   InChI=1/C15H11N3O2/c1-7-3-10-12(4-8(7)2)20-15-11(13(10)19)5-9(6-16)14(17)18-15/h3-5H,1-2H3,(H2,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.272 g/mol  logS: -4.39067  SlogP: 2.48902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112669  Sterimol/B1: 2.54713  Sterimol/B2: 2.60708  Sterimol/B3: 3.14688
  Sterimol/B4: 5.29144  Sterimol/L: 15.1072 
 
 Surface and Volume Properties
  Accessible surface: 472.618  Positive charged surface: 268.474  Negative charged surface: 204.144  Volume: 242.125
  Hydrophobic surface: 267.098  Hydrophilic surface: 205.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.