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IBS-ZINC06669680

 MMsINC code: MMs01965042
Type: Ionized
Formula: C9H7N4O4S-
SMILES:   s1nc2c(n1)ccc(NC(C(=O)[O-])C)c2[N+](=O)[O-]
InChI:   InChI=1/C9H8N4O4S/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)=78.8643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.245 g/mol  logS: -3.06482  SlogP: 0.1498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802095  Sterimol/B1: 2.26531  Sterimol/B2: 3.52827  Sterimol/B3: 3.68421
  Sterimol/B4: 5.77449  Sterimol/L: 13.6352 
 
 Surface and Volume Properties
  Accessible surface: 428.012  Positive charged surface: 200.752  Negative charged surface: 227.26  Volume: 208.875
  Hydrophobic surface: 131.945  Hydrophilic surface: 296.067
 
 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:


MMs01965041
IBS-ZINC06669680