MMsINC Database Search


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MMsINC code: MMs02095458

Type: Neutral
Formula: C₁₅H₁₂Cl₂N₂

SMILES:

Clc1ccccc1CN(Cc1ccccc1Cl)C#N

InChI:

InChI=1/C15H12Cl2N2/c16-14-7-3-1-5-12(14)9-19(11-18)10-13-6-2-4-8-15(13)17/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.722 kcal/mol

Physical Properties
Molecular Weight: 291.181 g/mol	logS: -4.92614	SlogP: 5.00948	Reactive groups: 0

Topological Properties
Globularity: 0.063191	Sterimol/B1: 2.48077	Sterimol/B2: 3.02402	Sterimol/B3: 3.80925
Sterimol/B4: 7.15513	Sterimol/L: 14.1584

Surface and Volume Properties
Accessible surface: 476.422	Positive charged surface: 217.572	Negative charged surface: 258.851	Volume: 265.875
Hydrophobic surface: 416.589	Hydrophilic surface: 59.833

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.