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IBS-ZINC05451582

 MMsINC code: MMs01948332
Type: Neutral
Formula: C14H13N3O2
SMILES:   O=C1NC(=NC=2NC(=O)CC(C1=2)c1ccccc1)C
InChI:   InChI=1/C14H13N3O2/c1-8-15-13-12(14(19)16-8)10(7-11(18)17-13)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H2,15,16,17,18,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=19.2734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.277 g/mol  logS: -2.94557  SlogP: 1.0499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232239  Sterimol/B1: 3.13291  Sterimol/B2: 3.46718  Sterimol/B3: 4.59847
  Sterimol/B4: 6.01324  Sterimol/L: 12.4758 
 
 Surface and Volume Properties
  Accessible surface: 454.378  Positive charged surface: 267.7  Negative charged surface: 186.678  Volume: 234.5
  Hydrophobic surface: 298.307  Hydrophilic surface: 156.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.