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CHEMBLOCK-ZINC04181838

 MMsINC code: MMs00545517
Type: Neutral
Formula: C15H18N4O4
SMILES:   O=C1N(CN2CCN(CC2)c2ccc([N+](=O)[O-])cc2)C(=O)CC1
InChI:   InChI=1/C15H18N4O4/c20-14-5-6-15(21)18(14)11-16-7-9-17(10-8-16)12-1-3-13(4-2-12)19(22)23/h1-4H,5-11H2

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Potential Energy
Epot(MMFF94)=107.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.333 g/mol  logS: -2.22132  SlogP: 0.8233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823211  Sterimol/B1: 2.74669  Sterimol/B2: 2.83984  Sterimol/B3: 4.84567
  Sterimol/B4: 5.33893  Sterimol/L: 16.7475 
 
 Surface and Volume Properties
  Accessible surface: 539.261  Positive charged surface: 321.76  Negative charged surface: 217.501  Volume: 284.625
  Hydrophobic surface: 362.83  Hydrophilic surface: 176.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.