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CHEMBRIDGE-ZINC00610909

 MMsINC code: MMs00633365
Type: Neutral
Formula: C16H16N4O3
SMILES:   o1cccc1CNc1nc(nn1C(=O)COC)-c1ccccc1
InChI:   InChI=1/C16H16N4O3/c1-22-11-14(21)20-16(17-10-13-8-5-9-23-13)18-15(19-20)12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=76.6902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.329 g/mol  logS: -5.01067  SlogP: 2.7032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310143  Sterimol/B1: 2.30816  Sterimol/B2: 3.05463  Sterimol/B3: 3.4506
  Sterimol/B4: 11.7862  Sterimol/L: 16.1875 
 
 Surface and Volume Properties
  Accessible surface: 596.129  Positive charged surface: 369.321  Negative charged surface: 226.808  Volume: 294.5
  Hydrophobic surface: 495.347  Hydrophilic surface: 100.782
 
 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.