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CHEMSTAR-ZINC04045478

 MMsINC code: MMs01089440
Type: Neutral
Formula: C11H17N3O3
SMILES:   OC(CNCCNc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C11H17N3O3/c1-9(15)8-12-6-7-13-10-2-4-11(5-3-10)14(16)17/h2-5,9,12-13,15H,6-8H2,1H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=67.4122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.275 g/mol  logS: -1.86318  SlogP: 0.9771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208192  Sterimol/B1: 2.42496  Sterimol/B2: 3.26573  Sterimol/B3: 3.80312
  Sterimol/B4: 3.98008  Sterimol/L: 17.6603 
 
 Surface and Volume Properties
  Accessible surface: 493.828  Positive charged surface: 304.455  Negative charged surface: 189.373  Volume: 229
  Hydrophobic surface: 306.333  Hydrophilic surface: 187.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01089441
CHEMSTAR-ZINC04045478