MMsINC Database Search


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MMsINC code: MMs00071731

Type: Neutral
Formula: C₁₇H₁₄ClN₃O

SMILES:

Clc1ccc(cc1)-c1nn(-c2ccccc2)c(NC(=O)C)c1

InChI:

InChI=1/C17H14ClN3O/c1-12(22)19-17-11-16(13-7-9-14(18)10-8-13)20-21(17)15-5-3-2-4-6-15/h2-11H,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.862 kcal/mol

Physical Properties
Molecular Weight: 311.772 g/mol	logS: -5.18897	SlogP: 4.1511	Reactive groups: 0

Topological Properties
Globularity: 0.0204987	Sterimol/B1: 2.44198	Sterimol/B2: 2.49282	Sterimol/B3: 3.04665
Sterimol/B4: 9.68953	Sterimol/L: 16.1682

Surface and Volume Properties
Accessible surface: 550.739	Positive charged surface: 252.107	Negative charged surface: 298.632	Volume: 288.5
Hydrophobic surface: 499.392	Hydrophilic surface: 51.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.