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PUBCHEM-ZINC00005598

 MMsINC code: MMs02626095
Type: Neutral
Formula: C16H15N3O2
SMILES:   O=C1C=CN(C=C1)c1ccc(cc1)C1=NNC(=O)CC1C
InChI:   InChI=1/C16H15N3O2/c1-11-10-15(21)17-18-16(11)12-2-4-13(5-3-12)19-8-6-14(20)7-9-19/h2-9,11H,10H2,1H3,(H,17,21)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=109.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.315 g/mol  logS: -3.13624  SlogP: 1.9632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0435789  Sterimol/B1: 2.24898  Sterimol/B2: 2.27527  Sterimol/B3: 4.0025
  Sterimol/B4: 5.42581  Sterimol/L: 17.0133 
 
 Surface and Volume Properties
  Accessible surface: 492.224  Positive charged surface: 259.747  Negative charged surface: 232.477  Volume: 263.5
  Hydrophobic surface: 322.343  Hydrophilic surface: 169.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.