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CHEMBLOCK-ZINC04710052

 MMsINC code: MMs00572121
Type: Neutral
Formula: C11H14N4O2
SMILES:   O=[N+]([O-])c1cc2ncn(c2cc1)CCN(C)C
InChI:   InChI=1/C11H14N4O2/c1-13(2)5-6-14-8-12-10-7-9(15(16)17)3-4-11(10)14/h3-4,7-8H,5-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.259 g/mol  logS: -2.38671  SlogP: 1.7725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738055  Sterimol/B1: 2.36241  Sterimol/B2: 2.85279  Sterimol/B3: 4.12333
  Sterimol/B4: 6.17042  Sterimol/L: 14.4797 
 
 Surface and Volume Properties
  Accessible surface: 443.911  Positive charged surface: 292.871  Negative charged surface: 151.04  Volume: 220.375
  Hydrophobic surface: 331.286  Hydrophilic surface: 112.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00572122
CHEMBLOCK-ZINC04710052