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CHEMBRIDGE-ZINC05022801

 MMsINC code: MMs00828138
Type: Neutral
Formula: C15H13N3O2
SMILES:   Oc1ccc2c(cccc2)c1\C=C/1\N(C)C(NC\1=O)=N
InChI:   InChI=1/C15H13N3O2/c1-18-12(14(20)17-15(18)16)8-11-10-5-3-2-4-9(10)6-7-13(11)19/h2-8,19H,1H3,(H2,16,17,20)/b12-8-

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Potential Energy
Epot(MMFF94)=66.1594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.288 g/mol  logS: -4.09045  SlogP: 1.88267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231208  Sterimol/B1: 2.49254  Sterimol/B2: 4.60041  Sterimol/B3: 5.3728
  Sterimol/B4: 5.67407  Sterimol/L: 11.8506 
 
 Surface and Volume Properties
  Accessible surface: 457.121  Positive charged surface: 269.961  Negative charged surface: 180.656  Volume: 248.75
  Hydrophobic surface: 270.688  Hydrophilic surface: 186.433
 
 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.