MMsINC Database Search


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MMsINC code: MMs02794839

Type: Neutral
Formula: C₁₈H₁₇ClN₄O₄

SMILES:

Clc1cc(NCC(=O)NC=2N(Cc3occc3)C(=O)NC(=O)C=2)ccc1C

InChI:

InChI=1/C18H17ClN4O4/c1-11-4-5-12(7-14(11)19)20-9-17(25)21-15-8-16(24)22-18(26)23(15)10-13-3-2-6-27-13/h2-8,20H,9-10H2,1H3,(H,21,25)(H,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4828 kcal/mol

Physical Properties
Molecular Weight: 388.811 g/mol	logS: -4.83942	SlogP: 2.62932	Reactive groups: 0

Topological Properties
Globularity: 0.0539731	Sterimol/B1: 3.7433	Sterimol/B2: 3.74807	Sterimol/B3: 4.93226
Sterimol/B4: 6.44918	Sterimol/L: 16.9395

Surface and Volume Properties
Accessible surface: 629.819	Positive charged surface: 321.564	Negative charged surface: 308.255	Volume: 340.75
Hydrophobic surface: 447.643	Hydrophilic surface: 182.176

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: no related molecules available.