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SPECS-ZINC04619177

 MMsINC code: MMs03939874
Type: Neutral
Formula: C14H15N5S
SMILES:   s1c2nc3CCCCCc3cc2c(N)c1/C(=N/C#N)/N
InChI:   InChI=1/C14H15N5S/c15-7-18-13(17)12-11(16)9-6-8-4-2-1-3-5-10(8)19-14(9)20-12/h6H,1-5,16H2,(H2,17,18)

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Potential Energy
Epot(MMFF94)=55.5865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.375 g/mol  logS: -4.64972  SlogP: 2.33372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952368  Sterimol/B1: 2.87684  Sterimol/B2: 2.9209  Sterimol/B3: 5.29665
  Sterimol/B4: 5.53484  Sterimol/L: 14.2094 
 
 Surface and Volume Properties
  Accessible surface: 494.022  Positive charged surface: 302.844  Negative charged surface: 186.267  Volume: 264.625
  Hydrophobic surface: 274.272  Hydrophilic surface: 219.75
 
 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.