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PUBCHEM-ZINC05515934

 MMsINC code: MMs03294911
Type: Neutral
Formula: C10H13N3S
SMILES:   S=C(N\N=C\CCc1ccccc1)N
InChI:   InChI=1/C10H13N3S/c11-10(14)13-12-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2,(H3,11,13,14)/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.301 g/mol  logS: -2.51435  SlogP: 1.43817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346283  Sterimol/B1: 2.49828  Sterimol/B2: 3.36011  Sterimol/B3: 3.39492
  Sterimol/B4: 4.26607  Sterimol/L: 15.9612 
 
 Surface and Volume Properties
  Accessible surface: 454.689  Positive charged surface: 258.577  Negative charged surface: 196.111  Volume: 205.75
  Hydrophobic surface: 267.024  Hydrophilic surface: 187.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.