MMsINC Database Search


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MMsINC code: MMs00180504

Type: Neutral
Formula: C₁₇H₁₄ClN₃O

SMILES:

Clc1cc(ccc1)-c1n(C)c(nc1)NC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1635 kcal/mol

Physical Properties
Molecular Weight: 311.772 g/mol	logS: -5.58431	SlogP: 4.352	Reactive groups: 0

Topological Properties
Globularity: 0.00561032	Sterimol/B1: 2.24412	Sterimol/B2: 2.811	Sterimol/B3: 3.30438
Sterimol/B4: 5.98264	Sterimol/L: 17.6648

Surface and Volume Properties
Accessible surface: 540.511	Positive charged surface: 288.33	Negative charged surface: 252.181	Volume: 288.5
Hydrophobic surface: 477.543	Hydrophilic surface: 62.968

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.