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IBS-ZINC06759049

 MMsINC code: MMs01969162
Type: Neutral
Formula: C20H19N5O2
SMILES:   Oc1ccc(cc1)C1n2ncnc2NC(C)=C1C(=O)NCc1ccccc1
InChI:   InChI=1/C20H19N5O2/c1-13-17(19(27)21-11-14-5-3-2-4-6-14)18(15-7-9-16(26)10-8-15)25-20(24-13)22-12-23-25/h2-10,12,18,26H,11H2,1H3,(H,21,27)(H,22,23,24)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=69.6765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.405 g/mol  logS: -4.35917  SlogP: 2.9509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147845  Sterimol/B1: 2.26498  Sterimol/B2: 3.47491  Sterimol/B3: 4.72959
  Sterimol/B4: 9.65793  Sterimol/L: 15.9401 
 
 Surface and Volume Properties
  Accessible surface: 590.343  Positive charged surface: 362.719  Negative charged surface: 227.624  Volume: 341.25
  Hydrophobic surface: 404.453  Hydrophilic surface: 185.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.