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NCID-ZINC04963382

 MMsINC code: MMs02420017
Type: Neutral
Formula: C10H13N3OS
SMILES:   S=C(N\N=C(/C(O)c1ccccc1)\C)N
InChI:   InChI=1/C10H13N3OS/c1-7(12-13-10(11)15)9(14)8-5-3-2-4-6-8/h2-6,9,14H,1H3,(H3,11,13,15)/b12-7+/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=53.3924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.3 g/mol  logS: -2.67458  SlogP: 1.0246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120059  Sterimol/B1: 2.4224  Sterimol/B2: 3.43534  Sterimol/B3: 4.63126
  Sterimol/B4: 5.99752  Sterimol/L: 13.9028 
 
 Surface and Volume Properties
  Accessible surface: 441.636  Positive charged surface: 229.357  Negative charged surface: 212.279  Volume: 211.25
  Hydrophobic surface: 235.92  Hydrophilic surface: 205.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.