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ENAMINE-ZINC03425190

 MMsINC code: MMs01433981
Type: Neutral
Formula: C16H16N4O3
SMILES:   o1cccc1Cn1nccc1NC(=O)Nc1ccccc1OC
InChI:   InChI=1/C16H16N4O3/c1-22-14-7-3-2-6-13(14)18-16(21)19-15-8-9-17-20(15)11-12-5-4-10-23-12/h2-10H,11H2,1H3,(H2,18,19,21)

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Potential Energy
Epot(MMFF94)=84.5689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.329 g/mol  logS: -3.46321  SlogP: 3.4434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899176  Sterimol/B1: 2.35768  Sterimol/B2: 2.40984  Sterimol/B3: 5.25397
  Sterimol/B4: 7.92441  Sterimol/L: 15.4087 
 
 Surface and Volume Properties
  Accessible surface: 566.823  Positive charged surface: 367.787  Negative charged surface: 199.036  Volume: 292
  Hydrophobic surface: 484.042  Hydrophilic surface: 82.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.