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NCID-ZINC01598571

 MMsINC code: MMs02252067
Type: Neutral
Formula: C10H10N4S
SMILES:   S=C(N)c1cnn(c1N)-c1ccccc1
InChI:   InChI=1/C10H10N4S/c11-9-8(10(12)15)6-13-14(9)7-4-2-1-3-5-7/h1-6H,11H2,(H2,12,15)

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Potential Energy
Epot(MMFF94)=80.2301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.284 g/mol  logS: -2.87644  SlogP: 1.0887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216424  Sterimol/B1: 2.57997  Sterimol/B2: 2.91262  Sterimol/B3: 3.85818
  Sterimol/B4: 4.34517  Sterimol/L: 13.4716 
 
 Surface and Volume Properties
  Accessible surface: 409.208  Positive charged surface: 208.64  Negative charged surface: 200.568  Volume: 198.625
  Hydrophobic surface: 240.101  Hydrophilic surface: 169.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.