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PUBCHEM-ZINC06565537

 MMsINC code: MMs03800439
Type: Neutral
Formula: C13H23N5OS
SMILES:   S=C(NCOC)N1CCCN(CC1)Cc1nccn1C
InChI:   InChI=1/C13H23N5OS/c1-16-7-4-14-12(16)10-17-5-3-6-18(9-8-17)13(20)15-11-19-2/h4,7H,3,5-6,8-11H2,1-2H3,(H,15,20)

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Potential Energy
Epot(MMFF94)=58.9184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.427 g/mol  logS: -1.14651  SlogP: 1.0318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164689  Sterimol/B1: 2.17187  Sterimol/B2: 2.9355  Sterimol/B3: 6.03848
  Sterimol/B4: 6.40125  Sterimol/L: 14.6828 
 
 Surface and Volume Properties
  Accessible surface: 527.525  Positive charged surface: 437.321  Negative charged surface: 90.2037  Volume: 292.125
  Hydrophobic surface: 417.407  Hydrophilic surface: 110.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03800440
PUBCHEM-ZINC06565537