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PUBCHEM-ZINC05763108

 MMsINC code: MMs03376375
Type: Neutral
Formula: C10H14N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)CC(NC)C
InChI:   InChI=1/C10H14N2O2/c1-8(11-2)7-9-3-5-10(6-4-9)12(13)14/h3-6,8,11H,7H2,1-2H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.234 g/mol  logS: -2.30429  SlogP: 1.74517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136913  Sterimol/B1: 2.85506  Sterimol/B2: 3.28081  Sterimol/B3: 3.36628
  Sterimol/B4: 5.31354  Sterimol/L: 12.4173 
 
 Surface and Volume Properties
  Accessible surface: 402.133  Positive charged surface: 234.477  Negative charged surface: 167.656  Volume: 192.375
  Hydrophobic surface: 289.916  Hydrophilic surface: 112.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03376376
PUBCHEM-ZINC05763108