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CHEMBLOCK-ZINC01446025

 MMsINC code: MMs00528192
Type: Neutral
Formula: C17H16N4O2
SMILES:   O(CC)C=1N=C(NC(=O)N=1)N(c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H16N4O2/c1-2-23-17-19-15(18-16(22)20-17)21(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,18,19,20,22)

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Potential Energy
Epot(MMFF94)=16.7451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.341 g/mol  logS: -4.71905  SlogP: 3.2964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118895  Sterimol/B1: 3.60481  Sterimol/B2: 3.65304  Sterimol/B3: 5.65329
  Sterimol/B4: 6.83714  Sterimol/L: 15.5749 
 
 Surface and Volume Properties
  Accessible surface: 562.885  Positive charged surface: 339.636  Negative charged surface: 223.249  Volume: 295.5
  Hydrophobic surface: 434.586  Hydrophilic surface: 128.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.