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PUBCHEM-ZINC00571065

 MMsINC code: MMs02706703
Type: Neutral
Formula: C14H15N5S
SMILES:   s1cccc1CNc1ccc(cc1)CNc1[nH]ncn1
InChI:   InChI=1/C14H15N5S/c1-2-13(20-7-1)9-15-12-5-3-11(4-6-12)8-16-14-17-10-18-19-14/h1-7,10,15H,8-9H2,(H2,16,17,18,19)

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Potential Energy
Epot(MMFF94)=55.1489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.375 g/mol  logS: -3.52051  SlogP: 3.6232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422984  Sterimol/B1: 3.04294  Sterimol/B2: 3.52612  Sterimol/B3: 3.63176
  Sterimol/B4: 3.71833  Sterimol/L: 18.9441 
 
 Surface and Volume Properties
  Accessible surface: 541.792  Positive charged surface: 323.875  Negative charged surface: 217.917  Volume: 272.125
  Hydrophobic surface: 374.625  Hydrophilic surface: 167.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.