MMsINC Database Search


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MMsINC code: MMs02164403

Type: Neutral
Formula: C₁₁H₈Cl₂N₂

SMILES:

Clc1cccc(Cl)c1\C=C\c1n[nH]cc1

InChI:

InChI=1/C11H8Cl2N2/c12-10-2-1-3-11(13)9(10)5-4-8-6-7-14-15-8/h1-7H,(H,14,15)/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7992 kcal/mol

Physical Properties
Molecular Weight: 239.105 g/mol	logS: -3.6897	SlogP: 3.8869	Reactive groups: 0

Topological Properties
Globularity: 0.0314818	Sterimol/B1: 2.61199	Sterimol/B2: 3.11731	Sterimol/B3: 4.10122
Sterimol/B4: 5.13925	Sterimol/L: 13.722

Surface and Volume Properties
Accessible surface: 428.039	Positive charged surface: 181.183	Negative charged surface: 246.856	Volume: 208.25
Hydrophobic surface: 334.451	Hydrophilic surface: 93.588

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