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CHEMBRIDGE-ZINC02824339

 MMsINC code: MMs00720541
Type: Neutral
Formula: C13H19N3O3
SMILES:   O=C(NCC(CN(C)C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H19N3O3/c1-10(9-15(2)3)8-14-13(17)11-4-6-12(7-5-11)16(18)19/h4-7,10H,8-9H2,1-3H3,(H,14,17)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.313 g/mol  logS: -2.62267  SlogP: 1.5223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419086  Sterimol/B1: 2.26438  Sterimol/B2: 3.47141  Sterimol/B3: 4.87417
  Sterimol/B4: 5.05259  Sterimol/L: 17.4723 
 
 Surface and Volume Properties
  Accessible surface: 511.998  Positive charged surface: 326.598  Negative charged surface: 185.4  Volume: 260.75
  Hydrophobic surface: 370.485  Hydrophilic surface: 141.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00720542
CHEMBRIDGE-ZINC02824339