MMsINC Database Search


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MMsINC code: MMs01229537

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₃

SMILES:

Clc1cc2c(N=CN(CC(=O)Nc3cc(OC)ccc3)C2=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6807 kcal/mol

Physical Properties
Molecular Weight: 343.77 g/mol	logS: -4.76284	SlogP: 3.1029	Reactive groups: 0

Topological Properties
Globularity: 0.0522107	Sterimol/B1: 3.32028	Sterimol/B2: 4.37647	Sterimol/B3: 4.44693
Sterimol/B4: 4.68626	Sterimol/L: 18.6744

Surface and Volume Properties
Accessible surface: 573.136	Positive charged surface: 333.402	Negative charged surface: 239.734	Volume: 302.75
Hydrophobic surface: 456.447	Hydrophilic surface: 116.689

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.