MMsINC Database Search


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MMsINC code: MMs00118791

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

OC(=O)c1cc(Nc2nc3c(cccc3)c(c2)C)ccc1

InChI:

InChI=1/C17H14N2O2/c1-11-9-16(19-15-8-3-2-7-14(11)15)18-13-6-4-5-12(10-13)17(20)21/h2-10H,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6576 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.34832	SlogP: 3.98502	Reactive groups: 0

Topological Properties
Globularity: 0.0401044	Sterimol/B1: 2.65212	Sterimol/B2: 2.75281	Sterimol/B3: 3.36312
Sterimol/B4: 7.24974	Sterimol/L: 13.2329

Surface and Volume Properties
Accessible surface: 501.834	Positive charged surface: 284.568	Negative charged surface: 212.252	Volume: 268.125
Hydrophobic surface: 376.94	Hydrophilic surface: 124.894

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00118792
ASINEX-ZINC00324409