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NCID-ZINC05493256

 MMsINC code: MMs02466688
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)=144.815 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: 0.125829  Sterimol/B1: 4.06537  Sterimol/B2: 4.49971  Sterimol/B3: 5.11273
  Sterimol/B4: 6.34287  Sterimol/L: 15.8017 
 
 Surface and Volume Properties
  Accessible surface: 603.569  Positive charged surface: 385.523  Negative charged surface: 218.046  Volume: 325.5
  Hydrophobic surface: 314.342  Hydrophilic surface: 289.227
 
 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


MMs02466689
NCID-ZINC05493256