MMsINC Database Search


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MMsINC code: MMs01066831

Type: Neutral
Formula: C₁₇H₁₄ClN₃O

SMILES:

Clc1ccccc1CNC(=O)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C17H14ClN3O/c18-14-9-5-4-8-13(14)11-19-17(22)16-10-15(20-21-16)12-6-2-1-3-7-12/h1-10H,11H2,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6996 kcal/mol

Physical Properties
Molecular Weight: 311.772 g/mol	logS: -5.01734	SlogP: 3.9265	Reactive groups: 0

Topological Properties
Globularity: 0.0327838	Sterimol/B1: 3.53067	Sterimol/B2: 3.5996	Sterimol/B3: 4.47773
Sterimol/B4: 4.71434	Sterimol/L: 18.3276

Surface and Volume Properties
Accessible surface: 557.579	Positive charged surface: 272.853	Negative charged surface: 284.726	Volume: 289.375
Hydrophobic surface: 448.9	Hydrophilic surface: 108.679

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.