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CHEMBRIDGE-ZINC00281043

 MMsINC code: MMs00600710
Type: Neutral
Formula: C17H16N4O4
SMILES:   O1C=2N(C)C(=O)N(C)C(=O)C=2C(C(C#N)=C1N)c1cc(OC)ccc1
InChI:   InChI=1/C17H16N4O4/c1-20-15(22)13-12(9-5-4-6-10(7-9)24-3)11(8-18)14(19)25-16(13)21(2)17(20)23/h4-7,12H,19H2,1-3H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=29.5436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.339 g/mol  logS: -3.51529  SlogP: 1.23828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157722  Sterimol/B1: 2.04425  Sterimol/B2: 3.55768  Sterimol/B3: 5.18029
  Sterimol/B4: 9.5558  Sterimol/L: 14.5816 
 
 Surface and Volume Properties
  Accessible surface: 560.046  Positive charged surface: 402.652  Negative charged surface: 157.394  Volume: 305.625
  Hydrophobic surface: 368.045  Hydrophilic surface: 192.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.