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NANOSIN-ZINC04587033

 MMsINC code: MMs02207817
Type: Neutral
Formula: C15H13N3S
SMILES:   s1c2c(nc1\C=N/Nc1ccccc1C)cccc2
InChI:   InChI=1/C15H13N3S/c1-11-6-2-3-7-12(11)18-16-10-15-17-13-8-4-5-9-14(13)19-15/h2-10,18H,1H3/b16-10-

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Potential Energy
Epot(MMFF94)=77.6474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.356 g/mol  logS: -3.68431  SlogP: 4.05072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00652152  Sterimol/B1: 2.24189  Sterimol/B2: 2.40911  Sterimol/B3: 2.54934
  Sterimol/B4: 7.32121  Sterimol/L: 15.054 
 
 Surface and Volume Properties
  Accessible surface: 484.336  Positive charged surface: 266.059  Negative charged surface: 218.277  Volume: 257.75
  Hydrophobic surface: 427.57  Hydrophilic surface: 56.766
 
 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.