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CHEMDIV-ZINC06746660

 MMsINC code: MMs01009476
Type: Neutral
Formula: C17H16N4O2
SMILES:   O=C1N2C(=NC=C1NC(=O)NCCc1ccccc1)C=CC=C2
InChI:   InChI=1/C17H16N4O2/c22-16-14(12-19-15-8-4-5-11-21(15)16)20-17(23)18-10-9-13-6-2-1-3-7-13/h1-8,11-12H,9-10H2,(H2,18,20,23)

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Potential Energy
Epot(MMFF94)=70.4074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.341 g/mol  logS: -3.39655  SlogP: 1.69387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378714  Sterimol/B1: 2.85743  Sterimol/B2: 3.35563  Sterimol/B3: 4.24787
  Sterimol/B4: 5.7718  Sterimol/L: 18.5084 
 
 Surface and Volume Properties
  Accessible surface: 567.966  Positive charged surface: 346.786  Negative charged surface: 221.18  Volume: 293.125
  Hydrophobic surface: 450.09  Hydrophilic surface: 117.876
 
 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.