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ENAMINE-ZINC03538322

 MMsINC code: MMs01497353
Type: Neutral
Formula: C19H18N4O3
SMILES:   Oc1c(\C=N\NC(=O)c2ccccc2-n2cccc2)c(cnc1C)CO
InChI:   InChI=1/C19H18N4O3/c1-13-18(25)16(14(12-24)10-20-13)11-21-22-19(26)15-6-2-3-7-17(15)23-8-4-5-9-23/h2-11,24-25H,12H2,1H3,(H,22,26)/b21-11+

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Potential Energy
Epot(MMFF94)=136.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.378 g/mol  logS: -2.16356  SlogP: 2.40892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219168  Sterimol/B1: 2.21653  Sterimol/B2: 3.00506  Sterimol/B3: 3.55988
  Sterimol/B4: 9.01313  Sterimol/L: 15.7185 
 
 Surface and Volume Properties
  Accessible surface: 617.525  Positive charged surface: 402.285  Negative charged surface: 215.24  Volume: 329.5
  Hydrophobic surface: 449.794  Hydrophilic surface: 167.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.