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CHEMBLOCK-ZINC04344182

 MMsINC code: MMs00548496
Type: Neutral
Formula: C13H18N4O2
SMILES:   O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCC=C
InChI:   InChI=1/C13H18N4O2/c1-2-5-15-12-10-11(3-4-13(12)17(18)19)16-8-6-14-7-9-16/h2-4,10,14-15H,1,5-9H2

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Potential Energy
Epot(MMFF94)=142.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.313 g/mol  logS: -2.31099  SlogP: 1.6023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474658  Sterimol/B1: 2.097  Sterimol/B2: 2.38061  Sterimol/B3: 3.87108
  Sterimol/B4: 8.37956  Sterimol/L: 14.1931 
 
 Surface and Volume Properties
  Accessible surface: 497.213  Positive charged surface: 325.149  Negative charged surface: 172.064  Volume: 253.5
  Hydrophobic surface: 311.557  Hydrophilic surface: 185.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs00548497
CHEMBLOCK-ZINC04344182