MMsINC Database Search


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MMsINC code: MMs02551368

Type: Neutral
Formula: C₁₆H₁₄ClN₃

SMILES:

Clc1cc(ccc1)-c1cnn(c1N)-c1ccc(cc1)C

InChI:

InChI=1/C16H14ClN3/c1-11-5-7-14(8-6-11)20-16(18)15(10-19-20)12-3-2-4-13(17)9-12/h2-10H,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1484 kcal/mol

Physical Properties
Molecular Weight: 283.762 g/mol	logS: -5.20552	SlogP: 4.08332	Reactive groups: 0

Topological Properties
Globularity: 0.0468955	Sterimol/B1: 2.94045	Sterimol/B2: 3.89625	Sterimol/B3: 4.10799
Sterimol/B4: 5.07866	Sterimol/L: 16.1716

Surface and Volume Properties
Accessible surface: 520.603	Positive charged surface: 264.657	Negative charged surface: 255.946	Volume: 270.5
Hydrophobic surface: 469.131	Hydrophilic surface: 51.472

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