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IBS-ZINC06670217

 MMsINC code: MMs01965619
Type: Neutral
Formula: C18H22N6S+2
SMILES:   s1cccc1CC[NH+]1CNC(=[NH+]C1)Nc1nc(c2c(n1)cccc2)C
InChI:   InChI=1/C18H20N6S/c1-13-15-6-2-3-7-16(15)22-18(21-13)23-17-19-11-24(12-20-17)9-8-14-5-4-10-25-14/h2-7,10H,8-9,11-12H2,1H3,(H2,19,20,21,22,23)/p+2

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Potential Energy
Epot(MMFF94)=-122.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.482 g/mol  logS: -4.23262  SlogP: -0.50601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242228  Sterimol/B1: 3.35051  Sterimol/B2: 3.43796  Sterimol/B3: 3.76925
  Sterimol/B4: 7.31506  Sterimol/L: 18.9099 
 
 Surface and Volume Properties
  Accessible surface: 630.059  Positive charged surface: 410.271  Negative charged surface: 214.628  Volume: 341.375
  Hydrophobic surface: 506.245  Hydrophilic surface: 123.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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


MMs01965620
IBS-ZINC06670217