MMsINC Database Search


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MMsINC code: MMs00502201

Type: Neutral
Formula: C₁₆H₁₃ClN₂

SMILES:

Clc1ccc(-n2nc(cc2-c2ccccc2)C)cc1

InChI:

InChI=1/C16H13ClN2/c1-12-11-16(13-5-3-2-4-6-13)19(18-12)15-9-7-14(17)8-10-15/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6695 kcal/mol

Physical Properties
Molecular Weight: 268.747 g/mol	logS: -4.98165	SlogP: 4.50112	Reactive groups: 0

Topological Properties
Globularity: 0.077675	Sterimol/B1: 2.91023	Sterimol/B2: 3.08961	Sterimol/B3: 3.96251
Sterimol/B4: 7.71823	Sterimol/L: 13.34

Surface and Volume Properties
Accessible surface: 490.589	Positive charged surface: 236.439	Negative charged surface: 254.151	Volume: 259.625
Hydrophobic surface: 472.6	Hydrophilic surface: 17.989

Pharmacophoric Properties
Hydrogen bond donors: 0	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.