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ASINEX-ZINC00186403

 MMsINC code: MMs00087628
Type: Neutral
Formula: C15H16N4O2
SMILES:   Oc1ccc(cc1)\C=N\NC(=O)c1n[nH]c2c1CCCC2
InChI:   InChI=1/C15H16N4O2/c20-11-7-5-10(6-8-11)9-16-19-15(21)14-12-3-1-2-4-13(12)17-18-14/h5-9,20H,1-4H2,(H,17,18)(H,19,21)/b16-9+

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Potential Energy
Epot(MMFF94)=77.8018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.319 g/mol  logS: -2.85397  SlogP: 1.75794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00992436  Sterimol/B1: 2.91853  Sterimol/B2: 2.97548  Sterimol/B3: 3.11003
  Sterimol/B4: 5.4317  Sterimol/L: 18.0539 
 
 Surface and Volume Properties
  Accessible surface: 534.277  Positive charged surface: 370.865  Negative charged surface: 163.412  Volume: 267.875
  Hydrophobic surface: 341.624  Hydrophilic surface: 192.653
 
 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.