MMsINC Database Search


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MMsINC code: MMs02880077

Type: Neutral
Formula: C₁₀H₁₀Cl₂N₂O

SMILES:

Clc1ccc(Cl)cc1NC(=O)NCC=C

InChI:

InChI=1/C10H10Cl2N2O/c1-2-5-13-10(15)14-9-6-7(11)3-4-8(9)12/h2-4,6H,1,5H2,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2924 kcal/mol

Physical Properties
Molecular Weight: 245.109 g/mol	logS: -3.393	SlogP: 3.3009	Reactive groups: 0

Topological Properties
Globularity: 0.0205936	Sterimol/B1: 2.097	Sterimol/B2: 3.40876	Sterimol/B3: 4.83101
Sterimol/B4: 5.32438	Sterimol/L: 14.5453

Surface and Volume Properties
Accessible surface: 454.129	Positive charged surface: 202.863	Negative charged surface: 251.266	Volume: 213.125
Hydrophobic surface: 333.563	Hydrophilic surface: 120.566

Pharmacophoric Properties
Hydrogen bond donors: 2	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.