MMsINC Database Search


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MMsINC code: MMs00611549

Type: Ionized
Formula: C₁₈H₁₃N₂O₃-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)CC(=O)Nc1ccccc1

InChI:

InChI=1/C18H14N2O3/c21-17(20-12-6-2-1-3-7-12)11-13-10-15(18(22)23)14-8-4-5-9-16(14)19-13/h1-10H,11H2,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9222 kcal/mol

Physical Properties
Molecular Weight: 305.313 g/mol	logS: -4.38765	SlogP: 1.77947	Reactive groups: 0

Topological Properties
Globularity: 0.0617636	Sterimol/B1: 3.24437	Sterimol/B2: 4.28243	Sterimol/B3: 4.41338
Sterimol/B4: 6.16338	Sterimol/L: 14.2518

Surface and Volume Properties
Accessible surface: 526.141	Positive charged surface: 254.925	Negative charged surface: 265.791	Volume: 287
Hydrophobic surface: 395.42	Hydrophilic surface: 130.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00611548
CHEMBRIDGE-ZINC00381821