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IBS-ZINC05343977

 MMsINC code: MMs01940896
Type: Neutral
Formula: C17H16N4O2
SMILES:   Oc1cc(C)c(cc1-c1n[nH]c(c1)C(=O)Nc1cccnc1)C
InChI:   InChI=1/C17H16N4O2/c1-10-6-13(16(22)7-11(10)2)14-8-15(21-20-14)17(23)19-12-4-3-5-18-9-12/h3-9,22H,1-2H3,(H,19,23)(H,20,21)

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Potential Energy
Epot(MMFF94)=95.4243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.341 g/mol  logS: -3.66676  SlogP: 3.04644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00961245  Sterimol/B1: 2.40429  Sterimol/B2: 2.52545  Sterimol/B3: 2.82808
  Sterimol/B4: 5.90103  Sterimol/L: 18.7058 
 
 Surface and Volume Properties
  Accessible surface: 558.727  Positive charged surface: 356.519  Negative charged surface: 202.208  Volume: 291.375
  Hydrophobic surface: 405.405  Hydrophilic surface: 153.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.