MMsINC Database Search


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MMsINC code: MMs02094130

Type: Neutral
Formula: C₁₆H₉N₃O

SMILES:

O=C1c2cc(nnc2-c2c1cccc2)-c1ccncc1

InChI:

InChI=1/C16H9N3O/c20-16-12-4-2-1-3-11(12)15-13(16)9-14(18-19-15)10-5-7-17-8-6-10/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1515 kcal/mol

Physical Properties
Molecular Weight: 259.268 g/mol	logS: -4.07909	SlogP: 2.75	Reactive groups: 0

Topological Properties
Globularity: 3.49026e-07	Sterimol/B1: 2.10018	Sterimol/B2: 2.10061	Sterimol/B3: 2.88471
Sterimol/B4: 5.75426	Sterimol/L: 15.4688

Surface and Volume Properties
Accessible surface: 471.532	Positive charged surface: 259.228	Negative charged surface: 201.408	Volume: 242.25
Hydrophobic surface: 359.297	Hydrophilic surface: 112.235

Pharmacophoric Properties
Hydrogen bond donors: 0	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.