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PUBCHEM-ZINC00970336

 MMsINC code: MMs02746454
Type: Neutral
Formula: C15H15N3O3
SMILES:   O(C)c1c(OC)cc(cc1OC)C(C#N)c1ncccn1
InChI:   InChI=1/C15H15N3O3/c1-19-12-7-10(8-13(20-2)14(12)21-3)11(9-16)15-17-5-4-6-18-15/h4-8,11H,1-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.303 g/mol  logS: -2.32556  SlogP: 2.15788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210592  Sterimol/B1: 1.969  Sterimol/B2: 3.72395  Sterimol/B3: 5.56516
  Sterimol/B4: 8.97138  Sterimol/L: 12.759 
 
 Surface and Volume Properties
  Accessible surface: 530.365  Positive charged surface: 413.944  Negative charged surface: 116.42  Volume: 270.125
  Hydrophobic surface: 424.506  Hydrophilic surface: 105.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.