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PUBCHEM-ZINC05011745

 MMsINC code: MMs03189256
Type: Neutral
Formula: C17H20N4O7
SMILES:   O=C1NC(=O)N=C2N(c3cc(C)c(cc3[N+]([O-])=C12)C)CC(O)C(O)C(O)CO
InChI:   InChI=1/C17H20N4O7/c1-7-3-9-10(4-8(7)2)21(28)13-15(18-17(27)19-16(13)26)20(9)5-11(23)14(25)12(24)6-22/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,19,26,27)/t11-,12+,14-/m0/s1

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Potential Energy
Epot(MMFF94)=86.7127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.368 g/mol  logS: -3.41588  SlogP: -1.57046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602653  Sterimol/B1: 2.06865  Sterimol/B2: 2.58674  Sterimol/B3: 3.90786
  Sterimol/B4: 10.8847  Sterimol/L: 15.2134 
 
 Surface and Volume Properties
  Accessible surface: 588.194  Positive charged surface: 354.53  Negative charged surface: 233.664  Volume: 332.75
  Hydrophobic surface: 281.671  Hydrophilic surface: 306.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.