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NCID-ZINC01637653

 MMsINC code: MMs02280458
Type: Neutral
Formula: C15H17N2O3P
SMILES:   P(OCC)(OCC)(=O)\C(=C/c1c2c([nH]c1)cccc2)\C#N
InChI:   InChI=1/C15H17N2O3P/c1-3-19-21(18,20-4-2)13(10-16)9-12-11-17-15-8-6-5-7-14(12)15/h5-9,11,17H,3-4H2,1-2H3/b13-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.286 g/mol  logS: -3.27234  SlogP: 3.22828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421215  Sterimol/B1: 2.10196  Sterimol/B2: 3.33653  Sterimol/B3: 4.29645
  Sterimol/B4: 8.67556  Sterimol/L: 15.955 
 
 Surface and Volume Properties
  Accessible surface: 569.706  Positive charged surface: 319.346  Negative charged surface: 244.839  Volume: 286.5
  Hydrophobic surface: 384.787  Hydrophilic surface: 184.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.