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ASINEX-ZINC00167017

 MMsINC code: MMs00083429
Type: Neutral
Formula: C9H17N5S+2
SMILES:   S=C1NC[NH+](CN1)CCCn1cc[nH+]c1
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)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-55.6145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.336 g/mol  logS: -0.72426  SlogP: -1.7637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553171  Sterimol/B1: 2.58722  Sterimol/B2: 3.34167  Sterimol/B3: 3.46386
  Sterimol/B4: 4.86297  Sterimol/L: 15.452 
 
 Surface and Volume Properties
  Accessible surface: 458.964  Positive charged surface: 377.233  Negative charged surface: 81.731  Volume: 220.5
  Hydrophobic surface: 191.539  Hydrophilic surface: 267.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs00083430
ASINEX-ZINC00167017