MMsINC Database Search


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MMsINC code: MMs02691491

Type: Neutral
Formula: C₁₄H₁₀Cl₂N₂

SMILES:

Clc1cc(ccc1Cl)-c1nc2n(C=C(C=C2)C)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8541 kcal/mol

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

Topological Properties
Globularity: 0.00414909	Sterimol/B1: 2.37478	Sterimol/B2: 2.37533	Sterimol/B3: 3.98481
Sterimol/B4: 5.22292	Sterimol/L: 16.1197

Surface and Volume Properties
Accessible surface: 478.783	Positive charged surface: 199.109	Negative charged surface: 279.673	Volume: 248.75
Hydrophobic surface: 451.176	Hydrophilic surface: 27.607

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.