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ENAMINE-ZINC03574200

 MMsINC code: MMs01515192
Type: Neutral
Formula: C15H15N3O2
SMILES:   Oc1ccc(cc1)C(NNC(=O)c1ccc(N)cc1)=C
InChI:   InChI=1/C15H15N3O2/c1-10(11-4-8-14(19)9-5-11)17-18-15(20)12-2-6-13(16)7-3-12/h2-9,17,19H,1,16H2,(H,18,20)

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Potential Energy
Epot(MMFF94)=97.2446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.304 g/mol  logS: -2.91691  SlogP: 1.8797  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.000973423  Sterimol/B1: 2.14563  Sterimol/B2: 2.16703  Sterimol/B3: 2.25259
  Sterimol/B4: 6.02865  Sterimol/L: 17.9308 
 
 Surface and Volume Properties
  Accessible surface: 515.842  Positive charged surface: 275.57  Negative charged surface: 240.272  Volume: 258.625
  Hydrophobic surface: 316.681  Hydrophilic surface: 199.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.