MMsINC Database Search


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MMsINC code: MMs00081063

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂

SMILES:

Clc1cccc(Cl)c1C1Nc2c3c(ccc2)cccc3N1

InChI:

InChI=1/C17H12Cl2N2/c18-11-6-3-7-12(19)16(11)17-20-13-8-1-4-10-5-2-9-14(21-17)15(10)13/h1-9,17,20-21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.83 kcal/mol

Physical Properties
Molecular Weight: 315.203 g/mol	logS: -6.12173	SlogP: 5.7783	Reactive groups: 0

Topological Properties
Globularity: 0.300701	Sterimol/B1: 2.43395	Sterimol/B2: 3.5396	Sterimol/B3: 4.65305
Sterimol/B4: 7.2276	Sterimol/L: 11.0244

Surface and Volume Properties
Accessible surface: 465.209	Positive charged surface: 230.663	Negative charged surface: 225.68	Volume: 275.125
Hydrophobic surface: 430.588	Hydrophilic surface: 34.621

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