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IBS-ZINC06669516

 MMsINC code: MMs01964868
Type: Ionized
Formula: C9H7N4O5-
SMILES:   o1nc2c(n1)ccc(NC(C(=O)[O-])C)c2[N+](=O)[O-]
InChI:   InChI=1/C9H8N4O5/c1-4(9(14)15)10-6-3-2-5-7(12-18-11-5)8(6)13(16)17/h2-4,10H,1H3,(H,14,15)/p-1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=77.3199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.178 g/mol  logS: -3.00972  SlogP: -0.3187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821567  Sterimol/B1: 2.25979  Sterimol/B2: 3.54107  Sterimol/B3: 3.70857
  Sterimol/B4: 5.75752  Sterimol/L: 12.9144 
 
 Surface and Volume Properties
  Accessible surface: 411.758  Positive charged surface: 169.463  Negative charged surface: 242.295  Volume: 195.75
  Hydrophobic surface: 132.739  Hydrophilic surface: 279.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01964867
IBS-ZINC06669516