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PUBCHEM-ZINC00576391

 MMsINC code: MMs02708453
Type: Neutral
Formula: C15H17N5S
SMILES:   s1c(ccc1C)CNc1ccc(cc1)CNc1[nH]ncn1
InChI:   InChI=1/C15H17N5S/c1-11-2-7-14(21-11)9-16-13-5-3-12(4-6-13)8-17-15-18-10-19-20-15/h2-7,10,16H,8-9H2,1H3,(H2,17,18,19,20)

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Potential Energy
Epot(MMFF94)=57.2498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.402 g/mol  logS: -3.8339  SlogP: 3.93162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367843  Sterimol/B1: 2.51321  Sterimol/B2: 3.39249  Sterimol/B3: 3.83648
  Sterimol/B4: 4.95886  Sterimol/L: 19.8687 
 
 Surface and Volume Properties
  Accessible surface: 571.686  Positive charged surface: 358.323  Negative charged surface: 213.363  Volume: 288.5
  Hydrophobic surface: 406.398  Hydrophilic surface: 165.288
 
 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.