MMsINC Database Search


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MMsINC code: MMs03284590

Type: Neutral
Formula: C₁₅H₁₂ClN₃

SMILES:

Clc1ccc(cc1)C(n1ncnc1)c1ccccc1

InChI:

InChI=1/C15H12ClN3/c16-14-8-6-13(7-9-14)15(19-11-17-10-18-19)12-4-2-1-3-5-12/h1-11,15H/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7304 kcal/mol

Physical Properties
Molecular Weight: 269.735 g/mol	logS: -4.14748	SlogP: 3.6647	Reactive groups: 0

Topological Properties
Globularity: 0.193356	Sterimol/B1: 3.44138	Sterimol/B2: 3.92717	Sterimol/B3: 4.36735
Sterimol/B4: 7.73297	Sterimol/L: 12.6901

Surface and Volume Properties
Accessible surface: 474.818	Positive charged surface: 243.324	Negative charged surface: 231.495	Volume: 254.375
Hydrophobic surface: 399.827	Hydrophilic surface: 74.991

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.