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NCID-ZINC05493259

 MMsINC code: MMs02466692
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)=145.119 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: 0.125358  Sterimol/B1: 4.00579  Sterimol/B2: 4.33406  Sterimol/B3: 5.06945
  Sterimol/B4: 6.40648  Sterimol/L: 15.8309 
 
 Surface and Volume Properties
  Accessible surface: 603.951  Positive charged surface: 393.516  Negative charged surface: 210.434  Volume: 326.5
  Hydrophobic surface: 317.536  Hydrophilic surface: 286.415
 
 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: no related molecules available.