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ENAMINE-ZINC03318404

 MMsINC code: MMs01368542
Type: Neutral
Formula: C19H16N4O3
SMILES:   O=C1NC(Nc2n(ncc12)-c1ccccc1)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C19H16N4O3/c1-26-19(25)13-9-7-12(8-10-13)16-21-17-15(18(24)22-16)11-20-23(17)14-5-3-2-4-6-14/h2-11,16,21H,1H3,(H,22,24)/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.362 g/mol  logS: -3.97184  SlogP: 2.6085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138111  Sterimol/B1: 3.30843  Sterimol/B2: 3.8796  Sterimol/B3: 4.77511
  Sterimol/B4: 8.95078  Sterimol/L: 14.8509 
 
 Surface and Volume Properties
  Accessible surface: 576.016  Positive charged surface: 356.575  Negative charged surface: 219.441  Volume: 319.75
  Hydrophobic surface: 431.932  Hydrophilic surface: 144.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.