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ASINEX-ZINC00145354

 MMsINC code: MMs00082309
Type: Neutral
Formula: C15H15N3O2
SMILES:   Oc1ccccc1/C(=N\NC(=O)c1ccccc1N)/C
InChI:   InChI=1/C15H15N3O2/c1-10(11-6-3-5-9-14(11)19)17-18-15(20)12-7-2-4-8-13(12)16/h2-9,19H,16H2,1H3,(H,18,20)/b17-10+

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Potential Energy
Epot(MMFF94)=114.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.304 g/mol  logS: -3.20324  SlogP: 2.1284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00431256  Sterimol/B1: 2.03816  Sterimol/B2: 2.10669  Sterimol/B3: 2.48833
  Sterimol/B4: 6.47833  Sterimol/L: 16.3575 
 
 Surface and Volume Properties
  Accessible surface: 498.661  Positive charged surface: 295.52  Negative charged surface: 203.141  Volume: 259.375
  Hydrophobic surface: 370.677  Hydrophilic surface: 127.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.