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NCID-ZINC04877446

 MMsINC code: MMs02411404
Type: Ionized
Formula: C10H10N5O2S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(N=Nc2nc([nH]c2)C)cc1
InChI:   InChI=1/C10H10N5O2S/c1-7-12-6-10(13-7)15-14-8-2-4-9(5-3-8)18(11,16)17/h2-6H,1H3,(H2-,11,12,13,16,17)/q-1/b15-14+

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Potential Energy
Epot(MMFF94)=29.2338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.289 g/mol  logS: -2.43645  SlogP: 2.10512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578054  Sterimol/B1: 2.58784  Sterimol/B2: 2.73465  Sterimol/B3: 3.80629
  Sterimol/B4: 4.28749  Sterimol/L: 15.7001 
 
 Surface and Volume Properties
  Accessible surface: 484.241  Positive charged surface: 236.665  Negative charged surface: 247.577  Volume: 221.5
  Hydrophobic surface: 301.294  Hydrophilic surface: 182.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 3  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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Parent related molecule:


MMs02411403
NCID-ZINC04877446