MMsINC Database Search


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MMsINC code: MMs02746982

Type: Neutral
Formula: C₁₄H₁₀Cl₂N₂

SMILES:

Clc1cc(ccc1Cl)-c1nc2n(c1)C=CC=C2C

InChI:

InChI=1/C14H10Cl2N2/c1-9-3-2-6-18-8-13(17-14(9)18)10-4-5-11(15)12(16)7-10/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0683 kcal/mol

Physical Properties
Molecular Weight: 277.154 g/mol	logS: -4.49643	SlogP: 4.7445	Reactive groups: 0

Topological Properties
Globularity: 0.00503581	Sterimol/B1: 1.969	Sterimol/B2: 2.37235	Sterimol/B3: 2.37774
Sterimol/B4: 6.78287	Sterimol/L: 14.9652

Surface and Volume Properties
Accessible surface: 481.789	Positive charged surface: 200.339	Negative charged surface: 281.45	Volume: 247.625
Hydrophobic surface: 459.114	Hydrophilic surface: 22.675

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.