MMsINC Database Search


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MMsINC code: MMs00429103

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₃

SMILES:

Clc1ccc(NC(=O)CN2c3c(cccc3)C(=O)N(C)C2=O)cc1

InChI:

InChI=1/C17H14ClN3O3/c1-20-16(23)13-4-2-3-5-14(13)21(17(20)24)10-15(22)19-12-8-6-11(18)7-9-12/h2-9H,10H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1129 kcal/mol

Physical Properties
Molecular Weight: 343.77 g/mol	logS: -4.45664	SlogP: 2.9907	Reactive groups: 0

Topological Properties
Globularity: 0.11694	Sterimol/B1: 2.11787	Sterimol/B2: 4.06233	Sterimol/B3: 4.19127
Sterimol/B4: 8.7273	Sterimol/L: 15.4749

Surface and Volume Properties
Accessible surface: 560.053	Positive charged surface: 302.983	Negative charged surface: 257.07	Volume: 303
Hydrophobic surface: 458.158	Hydrophilic surface: 101.895

Pharmacophoric Properties
Hydrogen bond donors: 1	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.