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ASINEX-ZINC00167017

 MMsINC code: MMs00083430
Type: Tautomer
Formula: C9H15N5S
SMILES:   S=C1NCN(CN1)CCCn1ccnc1
InChI:   InChI=1/C9H15N5S/c15-9-11-7-14(8-12-9)4-1-3-13-5-2-10-6-13/h2,5-6H,1,3-4,7-8H2,(H2,11,12,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-40.0041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.32 g/mol  logS: -0.77304  SlogP: 0.2343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734444  Sterimol/B1: 2.89354  Sterimol/B2: 3.23736  Sterimol/B3: 3.3291
  Sterimol/B4: 4.69735  Sterimol/L: 14.8838 
 
 Surface and Volume Properties
  Accessible surface: 448.816  Positive charged surface: 327.164  Negative charged surface: 121.652  Volume: 214
  Hydrophobic surface: 257.138  Hydrophilic surface: 191.678
 
 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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Parent related molecule:


MMs00083429
ASINEX-ZINC00167017