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IBS-ZINC00541977

 MMsINC code: MMs01751184
Type: Neutral
Formula: C19H17N5O2
SMILES:   O=C1Nc2n(nc(n2)NC(=O)c2ccccc2C)C(C1)c1ccccc1
InChI:   InChI=1/C19H17N5O2/c1-12-7-5-6-10-14(12)17(26)21-18-22-19-20-16(25)11-15(24(19)23-18)13-8-3-2-4-9-13/h2-10,15H,11H2,1H3,(H2,20,21,22,23,25,26)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=70.4183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.378 g/mol  logS: -5.52553  SlogP: 2.86592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752424  Sterimol/B1: 3.2375  Sterimol/B2: 3.6153  Sterimol/B3: 4.94898
  Sterimol/B4: 6.66394  Sterimol/L: 16.4914 
 
 Surface and Volume Properties
  Accessible surface: 592.982  Positive charged surface: 338.279  Negative charged surface: 254.703  Volume: 320.125
  Hydrophobic surface: 440.656  Hydrophilic surface: 152.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.