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CHEMDIV-ZINC06737372

 MMsINC code: MMs01005601
Type: Neutral
Formula: C9H6N4O3S
SMILES:   s1ccnc1NC(=O)c1nccnc1C(O)=O
InChI:   InChI=1/C9H6N4O3S/c14-7(13-9-12-3-4-17-9)5-6(8(15)16)11-2-1-10-5/h1-4H,(H,15,16)(H,12,13,14)

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Potential Energy
Epot(MMFF94)=84.1986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.238 g/mol  logS: -0.5852  SlogP: 0.8836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518662  Sterimol/B1: 2.47918  Sterimol/B2: 3.0194  Sterimol/B3: 3.26516
  Sterimol/B4: 7.07562  Sterimol/L: 13.5692 
 
 Surface and Volume Properties
  Accessible surface: 421.379  Positive charged surface: 267.484  Negative charged surface: 153.895  Volume: 197.75
  Hydrophobic surface: 229.239  Hydrophilic surface: 192.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01005602
CHEMDIV-ZINC06737372