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IBS-ZINC02277371

 MMsINC code: MMs01822131
Type: Ionized
Formula: C9H11N4O3S-
SMILES:   s1cc(nc1NNC(C)=C)/C(=N\OC)/C(=O)[O-]
InChI:   InChI=1/C9H12N4O3S/c1-5(2)11-12-9-10-6(4-17-9)7(8(14)15)13-16-3/h4,11H,1H2,2-3H3,(H,10,12)(H,14,15)/p-1/b13-7-

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Potential Energy
Epot(MMFF94)=67.8915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.278 g/mol  logS: -1.67924  SlogP: -0.3064  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0409473  Sterimol/B1: 3.13223  Sterimol/B2: 3.36865  Sterimol/B3: 3.46584
  Sterimol/B4: 5.1843  Sterimol/L: 16.1639 
 
 Surface and Volume Properties
  Accessible surface: 491.818  Positive charged surface: 274.807  Negative charged surface: 217.011  Volume: 221.875
  Hydrophobic surface: 298.642  Hydrophilic surface: 193.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs01822130
IBS-ZINC02277371