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NCID-ZINC01651573

MMsINC code: MMs02290919

Type: Neutral
Formula: C14H16N6S
SMILES:   S=C(NCCc1ncccc1)NNC(=C)c1nccnc1
InChI:   InChI=1/C14H16N6S/c1-11(13-10-15-8-9-17-13)19-20-14(21)18-7-5-12-4-2-3-6-16-12/h2-4,6,8-10,19H,1,5,7H2,(H2,18,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=100.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.39 g/mol  logS: -1.02716  SlogP: 1.05367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0210624  Sterimol/B1: 2.75715  Sterimol/B2: 3.48837  Sterimol/B3: 3.81887
  Sterimol/B4: 7.12845  Sterimol/L: 17.5515 
 
 Surface and Volume Properties
  Accessible surface: 562.098  Positive charged surface: 369.013  Negative charged surface: 193.085  Volume: 290
  Hydrophobic surface: 389.587  Hydrophilic surface: 172.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.