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NCID-ZINC05723824

 MMsINC code: MMs02490647
Type: Neutral
Formula: C10H13N5O6
SMILES:   OC1C(O)C(NC=2N=C(NC(=O)C=2[N+](=O)[O-])N)C=C1CO
InChI:   InChI=1/C10H13N5O6/c11-10-13-8(5(15(20)21)9(19)14-10)12-4-1-3(2-16)6(17)7(4)18/h1,4,6-7,16-18H,2H2,(H4,11,12,13,14,19)/t4-,6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=22.8213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.243 g/mol  logS: -1.6184  SlogP: -3.511  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161111  Sterimol/B1: 3.85951  Sterimol/B2: 4.10765  Sterimol/B3: 4.22147
  Sterimol/B4: 5.37861  Sterimol/L: 12.4519 
 
 Surface and Volume Properties
  Accessible surface: 485.218  Positive charged surface: 319.91  Negative charged surface: 165.308  Volume: 235.25
  Hydrophobic surface: 88.5923  Hydrophilic surface: 396.6257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.