MMsINC Database Search


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MMsINC code: MMs00767575

Type: Neutral
Formula: C₁₆H₁₄ClN₃

SMILES:

Clc1ccc(cc1)-c1cnn(c1N)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9263 kcal/mol

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

Topological Properties
Globularity: 0.0434875	Sterimol/B1: 2.78812	Sterimol/B2: 2.97797	Sterimol/B3: 3.25981
Sterimol/B4: 5.07895	Sterimol/L: 17.341

Surface and Volume Properties
Accessible surface: 522.252	Positive charged surface: 265.503	Negative charged surface: 256.75	Volume: 270.625
Hydrophobic surface: 470.825	Hydrophilic surface: 51.427

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.