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ASINEX-ZINC00285967

 MMsINC code: MMs00108896
Type: Neutral
Formula: C16H16N4O3
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1ccc(OC)cc1OC)C
InChI:   InChI=1/C16H16N4O3/c1-8-13-14(10-5-4-9(21-2)6-12(10)22-3)11(7-17)15(18)23-16(13)20-19-8/h4-6,14H,18H2,1-3H3,(H,19,20)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=78.9443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.329 g/mol  logS: -3.4489  SlogP: 1.9535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.383477  Sterimol/B1: 2.39453  Sterimol/B2: 2.97246  Sterimol/B3: 7.35658
  Sterimol/B4: 7.41638  Sterimol/L: 12.2455 
 
 Surface and Volume Properties
  Accessible surface: 531.243  Positive charged surface: 363.48  Negative charged surface: 167.763  Volume: 287.75
  Hydrophobic surface: 340.309  Hydrophilic surface: 190.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.