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NCID-ZINC04772244

 MMsINC code: MMs02403027
Type: Neutral
Formula: C9H11N5O5
SMILES:   O=C1NC(=Nc2[n+]([O-])cc(nc12)C(O)C(O)CO)N
InChI:   InChI=1/C9H11N5O5/c10-9-12-7-5(8(18)13-9)11-3(1-14(7)19)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,12,13,18)/t4-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=61.6839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.217 g/mol  logS: 0.06129  SlogP: -3.1133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414795  Sterimol/B1: 3.01555  Sterimol/B2: 3.2009  Sterimol/B3: 3.58831
  Sterimol/B4: 6.27553  Sterimol/L: 14.4616 
 
 Surface and Volume Properties
  Accessible surface: 441.61  Positive charged surface: 276.621  Negative charged surface: 164.989  Volume: 212.875
  Hydrophobic surface: 100.02  Hydrophilic surface: 341.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.