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AURORAFEINCHEMIE-ZINC03921183

 MMsINC code: MMs00457825
Type: Neutral
Formula: C15H25N4O6P
SMILES:   P(OC(C)C)(OC(C)C)(=O)\C(=N/Nc1ccc([N+](=O)[O-])cc1)\NCCO
InChI:   InChI=1/C15H25N4O6P/c1-11(2)24-26(23,25-12(3)4)15(16-9-10-20)18-17-13-5-7-14(8-6-13)19(21)22/h5-8,11-12,17,20H,9-10H2,1-4H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=112.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.361 g/mol  logS: -3.35236  SlogP: 1.8325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906431  Sterimol/B1: 2.31707  Sterimol/B2: 4.99753  Sterimol/B3: 6.37833
  Sterimol/B4: 8.02256  Sterimol/L: 17.5068 
 
 Surface and Volume Properties
  Accessible surface: 657.125  Positive charged surface: 385.571  Negative charged surface: 271.553  Volume: 352.75
  Hydrophobic surface: 386.309  Hydrophilic surface: 270.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.