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NANOSIN-ZINC01958151

 MMsINC code: MMs02200919
Type: Neutral
Formula: C10H11N5S
SMILES:   S=C(Nc1ccccc1C)Nn1cnnc1
InChI:   InChI=1/C10H11N5S/c1-8-4-2-3-5-9(8)13-10(16)14-15-6-11-12-7-15/h2-7H,1H3,(H2,13,14,16)

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Potential Energy
Epot(MMFF94)=82.5689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.299 g/mol  logS: -3.0225  SlogP: 1.52702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719094  Sterimol/B1: 2.02894  Sterimol/B2: 3.16194  Sterimol/B3: 3.37532
  Sterimol/B4: 6.74916  Sterimol/L: 13.4274 
 
 Surface and Volume Properties
  Accessible surface: 428.398  Positive charged surface: 250.091  Negative charged surface: 178.307  Volume: 210.875
  Hydrophobic surface: 296.16  Hydrophilic surface: 132.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.