MMsINC Database Search


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MMsINC code: MMs00838597

Type: Ionized
Formula: C₁₇H₁₄N₃O₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)NCc1cccnc1

InChI:

InChI=1/C17H15N3O3/c21-15(19-10-11-4-3-7-18-9-11)8-13-12-5-1-2-6-14(12)20-16(13)17(22)23/h1-7,9,20H,8,10H2,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0597 kcal/mol

Physical Properties
Molecular Weight: 308.317 g/mol	logS: -2.77491	SlogP: 1.05167	Reactive groups: 0

Topological Properties
Globularity: 0.0412094	Sterimol/B1: 2.50039	Sterimol/B2: 3.41758	Sterimol/B3: 3.60064
Sterimol/B4: 7.06164	Sterimol/L: 16.7583

Surface and Volume Properties
Accessible surface: 529.858	Positive charged surface: 312.426	Negative charged surface: 212.183	Volume: 285.125
Hydrophobic surface: 383.105	Hydrophilic surface: 146.753

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00838596
CHEMDIV-ZINC00201544