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CHEMBLOCK-ZINC04708899

 MMsINC code: MMs00571706
Type: Neutral
Formula: C16H22N4O4
SMILES:   O(CC)C(=O)N1CCN(CC1)c1cc(NC2CC2)c([N+](=O)[O-])cc1
InChI:   InChI=1/C16H22N4O4/c1-2-24-16(21)19-9-7-18(8-10-19)13-5-6-15(20(22)23)14(11-13)17-12-3-4-12/h5-6,11-12,17H,2-4,7-10H2,1H3

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Potential Energy
Epot(MMFF94)=137.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.376 g/mol  logS: -3.07081  SlogP: 2.4476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597955  Sterimol/B1: 2.83465  Sterimol/B2: 3.53719  Sterimol/B3: 5.14583
  Sterimol/B4: 7.15917  Sterimol/L: 16.7951 
 
 Surface and Volume Properties
  Accessible surface: 601.568  Positive charged surface: 397.856  Negative charged surface: 203.712  Volume: 313.375
  Hydrophobic surface: 406.774  Hydrophilic surface: 194.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.