MMsINC Database Search


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MMsINC code: MMs02830824

Type: Ionized
Formula: C₁₉H₁₅ClN₃O₄-

SMILES:

Clc1cc(C(=O)[O-])c(cc1)C(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1

InChI:

InChI=1/C19H16ClN3O4/c1-11-16(18(25)23(22(11)2)13-6-4-3-5-7-13)21-17(24)14-9-8-12(20)10-15(14)19(26)27/h3-10H,1-2H3,(H,21,24)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.307 kcal/mol

Physical Properties
Molecular Weight: 384.799 g/mol	logS: -4.95158	SlogP: 1.5584	Reactive groups: 0

Topological Properties
Globularity: 0.0340947	Sterimol/B1: 2.0876	Sterimol/B2: 2.33242	Sterimol/B3: 4.36534
Sterimol/B4: 7.85811	Sterimol/L: 18.6553

Surface and Volume Properties
Accessible surface: 596.842	Positive charged surface: 296.881	Negative charged surface: 299.961	Volume: 337.625
Hydrophobic surface: 478.414	Hydrophilic surface: 118.428

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

search links for this molecule:

Parent related molecule:

MMs02830823
PUBCHEM-ZINC01926394