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NCID-ZINC05493258

 MMsINC code: MMs02466690
Type: Neutral
Formula: C17H17N5O6
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(c2nc1)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H17N5O6/c23-6-12-14(24)15(25)17(28-12)21-8-20-13-11(18-7-19-16(13)21)5-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,12,14-15,17,23-25H,5-6H2/t12-,14+,15-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=125.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.352 g/mol  logS: -3.67662  SlogP: 0.03227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584727  Sterimol/B1: 3.56187  Sterimol/B2: 3.87769  Sterimol/B3: 4.3867
  Sterimol/B4: 6.24987  Sterimol/L: 17.2625 
 
 Surface and Volume Properties
  Accessible surface: 614.382  Positive charged surface: 400.759  Negative charged surface: 213.622  Volume: 328.5
  Hydrophobic surface: 328.167  Hydrophilic surface: 286.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs02466691
NCID-ZINC05493258