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NCID-ZINC04772203

 MMsINC code: MMs02403012
Type: Neutral
Formula: C9H6N4S
SMILES:   S=C1NC=Nc2c1ccc1nc[nH]c12
InChI:   InChI=1/C9H6N4S/c14-9-5-1-2-6-8(12-3-10-6)7(5)11-4-13-9/h1-4H,(H,10,12)(H,11,13,14)

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Potential Energy
Epot(MMFF94)=23.9075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.241 g/mol  logS: -3.76071  SlogP: 1.5014  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.85551e-07  Sterimol/B1: 2.33282  Sterimol/B2: 2.33318  Sterimol/B3: 2.51971
  Sterimol/B4: 6.15701  Sterimol/L: 11.6021 
 
 Surface and Volume Properties
  Accessible surface: 361.677  Positive charged surface: 220.937  Negative charged surface: 140.74  Volume: 172.75
  Hydrophobic surface: 172.189  Hydrophilic surface: 189.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02403013
NCID-ZINC04772203