MMsINC Database Search


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MMsINC code: MMs02105414

Type: Neutral
Formula: C₁₃H₉N₃O

SMILES:

o1cccc1-c1nc(ncc1)-c1ccncc1

InChI:

InChI=1/C13H9N3O/c1-2-12(17-9-1)11-5-8-15-13(16-11)10-3-6-14-7-4-10/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5722 kcal/mol

Physical Properties
Molecular Weight: 223.235 g/mol	logS: -3.67789	SlogP: 2.7986	Reactive groups: 0

Topological Properties
Globularity: 5.21572e-07	Sterimol/B1: 2.09827	Sterimol/B2: 2.10142	Sterimol/B3: 3.0292
Sterimol/B4: 6.9691	Sterimol/L: 14.4006

Surface and Volume Properties
Accessible surface: 432.55	Positive charged surface: 270.27	Negative charged surface: 156.949	Volume: 215.75
Hydrophobic surface: 382.142	Hydrophilic surface: 50.408

Pharmacophoric Properties
Hydrogen bond donors: 0	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.