MMsINC Database Search


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MMsINC code: MMs00969181

Type: Neutral
Formula: C₁₈H₁₄ClN₃O

SMILES:

Clc1ccc(cc1)C1NC(=O)c2[nH]nc(c12)-c1ccc(cc1)C

InChI:

InChI=1/C18H14ClN3O/c1-10-2-4-12(5-3-10)16-14-15(11-6-8-13(19)9-7-11)20-18(23)17(14)22-21-16/h2-9,15H,1H3,(H,20,23)(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5523 kcal/mol

Physical Properties
Molecular Weight: 323.783 g/mol	logS: -5.61366	SlogP: 3.96682	Reactive groups: 0

Topological Properties
Globularity: 0.159448	Sterimol/B1: 3.4097	Sterimol/B2: 3.86597	Sterimol/B3: 5.68611
Sterimol/B4: 6.68292	Sterimol/L: 13.7156

Surface and Volume Properties
Accessible surface: 533.502	Positive charged surface: 269.141	Negative charged surface: 264.361	Volume: 294.75
Hydrophobic surface: 388.356	Hydrophilic surface: 145.146

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.