MMsINC Database Search


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MMsINC code: MMs00480130

Type: Neutral
Formula: C₁₅H₁₀N₂O₂

SMILES:

OC(=O)c1c2ncc(nc2ccc1)-c1ccccc1

InChI:

InChI=1/C15H10N2O2/c18-15(19)11-7-4-8-12-14(11)16-9-13(17-12)10-5-2-1-3-6-10/h1-9H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.398 kcal/mol

Physical Properties
Molecular Weight: 250.257 g/mol	logS: -3.04866	SlogP: 2.995	Reactive groups: 0

Topological Properties
Globularity: 1.34435e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09954	Sterimol/B3: 4.34232
Sterimol/B4: 4.63509	Sterimol/L: 14.7704

Surface and Volume Properties
Accessible surface: 457.653	Positive charged surface: 255.981	Negative charged surface: 196.136	Volume: 234.125
Hydrophobic surface: 335.029	Hydrophilic surface: 122.624

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00480131
AURORAFEINCHEMIE-ZINC06732117