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IBS-ZINC04860298

 MMsINC code: MMs01902225
Type: Neutral
Formula: C11H15N5O3
SMILES:   o1nc2c(n1)c([N+](=O)[O-])ccc2NCCCN(C)C
InChI:   InChI=1/C11H15N5O3/c1-15(2)7-3-6-12-8-4-5-9(16(17)18)11-10(8)13-19-14-11/h4-5,12H,3,6-7H2,1-2H3

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Potential Energy
Epot(MMFF94)=98.2154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.273 g/mol  logS: -2.52588  SlogP: 1.4946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257353  Sterimol/B1: 2.40322  Sterimol/B2: 3.58358  Sterimol/B3: 3.65438
  Sterimol/B4: 5.10839  Sterimol/L: 16.5296 
 
 Surface and Volume Properties
  Accessible surface: 486.153  Positive charged surface: 326.985  Negative charged surface: 159.168  Volume: 236.875
  Hydrophobic surface: 292.833  Hydrophilic surface: 193.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01902226
IBS-ZINC04860298