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NCID-ZINC05836615

 MMsINC code: MMs02504744
Type: Neutral
Formula: C17H18N4O7
SMILES:   O1CC2OC(N3C=C(C)C(=O)NC3=O)CC2N(O)C1c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H18N4O7/c1-9-7-19(17(23)18-15(9)22)14-6-12-13(28-14)8-27-16(20(12)24)10-2-4-11(5-3-10)21(25)26/h2-5,7,12-14,16,24H,6,8H2,1H3,(H,18,22,23)/t12-,13-,14+,16-/m1/s1

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Potential Energy
Epot(MMFF94)=75.1299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.352 g/mol  logS: -2.99866  SlogP: 1.3495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541283  Sterimol/B1: 2.67935  Sterimol/B2: 2.70271  Sterimol/B3: 4.7071
  Sterimol/B4: 6.35412  Sterimol/L: 18.8512 
 
 Surface and Volume Properties
  Accessible surface: 589.356  Positive charged surface: 325.115  Negative charged surface: 264.241  Volume: 326
  Hydrophobic surface: 348.245  Hydrophilic surface: 241.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.