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ENAMINE-ZINC00823081

 MMsINC code: MMs01235746
Type: Neutral
Formula: C15H13N3
SMILES:   n1nc(NC)c2c(cccc2)c1-c1ccccc1
InChI:   InChI=1/C15H13N3/c1-16-15-13-10-6-5-9-12(13)14(17-18-15)11-7-3-2-4-8-11/h2-10H,1H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=92.6711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.29 g/mol  logS: -4.50034  SlogP: 3.3385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387811  Sterimol/B1: 2.1371  Sterimol/B2: 2.64619  Sterimol/B3: 3.00639
  Sterimol/B4: 7.52255  Sterimol/L: 14.1265 
 
 Surface and Volume Properties
  Accessible surface: 458.512  Positive charged surface: 267.788  Negative charged surface: 177.048  Volume: 235.125
  Hydrophobic surface: 402.145  Hydrophilic surface: 56.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.