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PUBCHEM-ZINC03654376

 MMsINC code: MMs03034974
Type: Neutral
Formula: C10H8N4O
SMILES:   O=C(Nc1ncccn1)c1cccnc1
InChI:   InChI=1/C10H8N4O/c15-9(8-3-1-4-11-7-8)14-10-12-5-2-6-13-10/h1-7H,(H,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.201 g/mol  logS: -1.60133  SlogP: 1.1239  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.93425e-07  Sterimol/B1: 2.09713  Sterimol/B2: 2.09861  Sterimol/B3: 3.00298
  Sterimol/B4: 4.30276  Sterimol/L: 14.0423 
 
 Surface and Volume Properties
  Accessible surface: 393.304  Positive charged surface: 283.742  Negative charged surface: 109.562  Volume: 186.25
  Hydrophobic surface: 305.247  Hydrophilic surface: 88.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.