MMsINC Database Search


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MMsINC code: MMs02139049

Type: Neutral
Formula: C₁₄H₁₀Cl₂N₂

SMILES:

Clc1cccc(NCc2ccc(Cl)cc2)c1C#N

InChI:

InChI=1/C14H10Cl2N2/c15-11-6-4-10(5-7-11)9-18-14-3-1-2-13(16)12(14)8-17/h1-7,18H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0812 kcal/mol

Physical Properties
Molecular Weight: 277.154 g/mol	logS: -4.76875	SlogP: 4.74358	Reactive groups: 0

Topological Properties
Globularity: 0.0838333	Sterimol/B1: 2.48025	Sterimol/B2: 3.61538	Sterimol/B3: 3.62202
Sterimol/B4: 6.88021	Sterimol/L: 15.3751

Surface and Volume Properties
Accessible surface: 498.293	Positive charged surface: 200.316	Negative charged surface: 297.976	Volume: 249.375
Hydrophobic surface: 422.617	Hydrophilic surface: 75.676

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.