MMsINC Database Search


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MMsINC code: MMs02640211

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₃

SMILES:

Clc1cc(ccc1NC(=O)CCN1C(=O)c2c(cncc2)C1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0658 kcal/mol

Physical Properties
Molecular Weight: 343.77 g/mol	logS: -3.76315	SlogP: 2.66822	Reactive groups: 0

Topological Properties
Globularity: 0.0343088	Sterimol/B1: 3.292	Sterimol/B2: 3.52346	Sterimol/B3: 3.54061
Sterimol/B4: 5.42938	Sterimol/L: 19.0124

Surface and Volume Properties
Accessible surface: 577.595	Positive charged surface: 333.519	Negative charged surface: 244.076	Volume: 302.625
Hydrophobic surface: 450.805	Hydrophilic surface: 126.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.