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CHEMBLOCK-ZINC04344177

 MMsINC code: MMs00548490
Type: Neutral
Formula: C11H15N3O2
SMILES:   O=[N+]([O-])c1cc(C)c(N2CCNCC2)cc1
InChI:   InChI=1/C11H15N3O2/c1-9-8-10(14(15)16)2-3-11(9)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -2.17877  SlogP: 1.31282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131606  Sterimol/B1: 2.15843  Sterimol/B2: 3.51889  Sterimol/B3: 3.66805
  Sterimol/B4: 6.46812  Sterimol/L: 13.1844 
 
 Surface and Volume Properties
  Accessible surface: 422.131  Positive charged surface: 271.706  Negative charged surface: 150.425  Volume: 212.25
  Hydrophobic surface: 298.299  Hydrophilic surface: 123.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00548491
CHEMBLOCK-ZINC04344177