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IBS-ZINC05343498

 MMsINC code: MMs01940645
Type: Neutral
Formula: C17H16N4O2
SMILES:   Oc1c(ccc(C)c1C)-c1n[nH]c(c1)C(=O)Nc1cccnc1
InChI:   InChI=1/C17H16N4O2/c1-10-5-6-13(16(22)11(10)2)14-8-15(21-20-14)17(23)19-12-4-3-7-18-9-12/h3-9,22H,1-2H3,(H,19,23)(H,20,21)

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Potential Energy
Epot(MMFF94)=95.7644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.341 g/mol  logS: -3.35331  SlogP: 3.04644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00956433  Sterimol/B1: 2.5597  Sterimol/B2: 2.77346  Sterimol/B3: 3.08365
  Sterimol/B4: 5.22295  Sterimol/L: 18.724 
 
 Surface and Volume Properties
  Accessible surface: 554.012  Positive charged surface: 356.331  Negative charged surface: 197.681  Volume: 293
  Hydrophobic surface: 405.733  Hydrophilic surface: 148.279
 
 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.