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IFLAB-ZINC03866633

 MMsINC code: MMs02006054
Type: Neutral
Formula: C7H10N3S+
SMILES:   s1ccnc1NC1=[NH+]CCC1
InChI:   InChI=1/C7H9N3S/c1-2-6(8-3-1)10-7-9-4-5-11-7/h4-5H,1-3H2,(H,8,9,10)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.70852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.244 g/mol  logS: -1.36125  SlogP: -0.1721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345737  Sterimol/B1: 2.69001  Sterimol/B2: 2.85311  Sterimol/B3: 3.03708
  Sterimol/B4: 3.95814  Sterimol/L: 11.81 
 
 Surface and Volume Properties
  Accessible surface: 354.348  Positive charged surface: 256.267  Negative charged surface: 98.0806  Volume: 157
  Hydrophobic surface: 271.737  Hydrophilic surface: 82.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.