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PUBCHEM-ZINC00474531

 MMsINC code: MMs02688201
Type: Neutral
Formula: C10H8N4O
SMILES:   O=C(Nc1ncccn1)c1ccncc1
InChI:   InChI=1/C10H8N4O/c15-9(8-2-6-11-7-3-8)14-10-12-4-1-5-13-10/h1-7H,(H,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3359 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: 5.65666e-07  Sterimol/B1: 2.10039  Sterimol/B2: 2.10088  Sterimol/B3: 3.56354
  Sterimol/B4: 4.00871  Sterimol/L: 13.4339 
 
 Surface and Volume Properties
  Accessible surface: 393.271  Positive charged surface: 287.064  Negative charged surface: 106.206  Volume: 185.125
  Hydrophobic surface: 302.452  Hydrophilic surface: 90.819
 
 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.