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PUBCHEM-ZINC00204435

 MMsINC code: MMs02639139
Type: Neutral
Formula: C9H13N5S
SMILES:   S=C1NN=C(N1C)CCn1ccnc1C
InChI:   InChI=1/C9H13N5S/c1-7-10-4-6-14(7)5-3-8-11-12-9(15)13(8)2/h4,6H,3,5H2,1-2H3,(H,12,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.304 g/mol  logS: -1.46135  SlogP: 0.98142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174353  Sterimol/B1: 2.08834  Sterimol/B2: 3.66445  Sterimol/B3: 4.01517
  Sterimol/B4: 6.11478  Sterimol/L: 14.1119 
 
 Surface and Volume Properties
  Accessible surface: 439.488  Positive charged surface: 289.026  Negative charged surface: 150.462  Volume: 211.625
  Hydrophobic surface: 266.708  Hydrophilic surface: 172.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.