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NANOSIN-ZINC03909720

MMsINC code: MMs02204057

Type: Neutral
Formula: C16H13N3O2
SMILES:   OC(=O)c1ccc(N\N=C\c2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C16H13N3O2/c20-16(21)11-5-7-13(8-6-11)19-18-10-12-9-17-15-4-2-1-3-14(12)15/h1-10,17,19H,(H,20,21)/b18-10+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.2125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.299 g/mol  logS: -3.26621  SlogP: 3.3121  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.67093e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.1038  Sterimol/B3: 2.62799
  Sterimol/B4: 7.04941  Sterimol/L: 15.9454 
 
 Surface and Volume Properties
  Accessible surface: 518.143  Positive charged surface: 281.072  Negative charged surface: 231.228  Volume: 266.5
  Hydrophobic surface: 328.266  Hydrophilic surface: 189.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02204058
NANOSIN-ZINC03909720