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IBS-ZINC01261335

 MMsINC code: MMs01764893
Type: Neutral
Formula: C15H18N4O2
SMILES:   Oc1ccc(cc1)/C(=N\NC(=O)c1n[nH]c(c1)C(C)C)/C
InChI:   InChI=1/C15H18N4O2/c1-9(2)13-8-14(18-17-13)15(21)19-16-10(3)11-4-6-12(20)7-5-11/h4-9,20H,1-3H3,(H,17,18)(H,19,21)/b16-10-

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Potential Energy
Epot(MMFF94)=97.4246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.335 g/mol  logS: -2.78825  SlogP: 2.3927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415402  Sterimol/B1: 2.47737  Sterimol/B2: 4.06728  Sterimol/B3: 4.34617
  Sterimol/B4: 6.28153  Sterimol/L: 15.0764 
 
 Surface and Volume Properties
  Accessible surface: 547.42  Positive charged surface: 341.618  Negative charged surface: 205.802  Volume: 278.875
  Hydrophobic surface: 347.288  Hydrophilic surface: 200.132
 
 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.