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ASINEX-ZINC02273269

 MMsINC code: MMs00267122
Type: Neutral
Formula: C11H14N4O
SMILES:   O(CCC)c1ccc(cc1)Cc1[nH]nnn1
InChI:   InChI=1/C11H14N4O/c1-2-7-16-10-5-3-9(4-6-10)8-11-12-14-15-13-11/h3-6H,2,7-8H2,1H3,(H,12,13,14,15)

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Potential Energy
Epot(MMFF94)=40.2338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.26 g/mol  logS: -1.54957  SlogP: 1.57927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616956  Sterimol/B1: 2.47074  Sterimol/B2: 3.41764  Sterimol/B3: 3.86538
  Sterimol/B4: 5.20683  Sterimol/L: 15.0255 
 
 Surface and Volume Properties
  Accessible surface: 453.759  Positive charged surface: 270.636  Negative charged surface: 149.216  Volume: 213.875
  Hydrophobic surface: 343.025  Hydrophilic surface: 110.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00267123
ASINEX-ZINC02273269