MMsINC Database Search


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MMsINC code: MMs00056179

Type: Neutral
Formula: C₁₅H₁₀N₂O₂

SMILES:

O=C1c2c(nccc2)C(=O)C=C1Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3634 kcal/mol

Physical Properties
Molecular Weight: 250.257 g/mol	logS: -3.20049	SlogP: 2.4566	Reactive groups: 1

Topological Properties
Globularity: 0.0649314	Sterimol/B1: 2.58412	Sterimol/B2: 2.63543	Sterimol/B3: 3.67162
Sterimol/B4: 5.93233	Sterimol/L: 14.29

Surface and Volume Properties
Accessible surface: 453.089	Positive charged surface: 255.779	Negative charged surface: 197.31	Volume: 232.5
Hydrophobic surface: 340.572	Hydrophilic surface: 112.517

Pharmacophoric Properties
Hydrogen bond donors: 1	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.