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PUBCHEM-ZINC01731984

 MMsINC code: MMs02819425
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-/m1/s1

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Potential Energy
Epot(MMFF94)=77.19 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: 0.0627771  Sterimol/B1: 2.11294  Sterimol/B2: 2.67507  Sterimol/B3: 3.96817
  Sterimol/B4: 10.9334  Sterimol/L: 14.9411 
 
 Surface and Volume Properties
  Accessible surface: 586.439  Positive charged surface: 346.916  Negative charged surface: 239.522  Volume: 333
  Hydrophobic surface: 282.206  Hydrophilic surface: 304.233
 
 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.