MMsINC Database Search


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MMsINC code: MMs02229744

Type: Neutral
Formula: C₉H₉Cl₃N₂

SMILES:

Clc1cc(Cl)c(Cl)cc1\N=C\N(C)C

InChI:

InChI=1/C9H9Cl3N2/c1-14(2)5-13-9-4-7(11)6(10)3-8(9)12/h3-5H,1-2H3/b13-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3265 kcal/mol

Physical Properties
Molecular Weight: 251.544 g/mol	logS: -3.6749	SlogP: 3.8682	Reactive groups: 0

Topological Properties
Globularity: 0.0416367	Sterimol/B1: 2.22124	Sterimol/B2: 3.3823	Sterimol/B3: 3.79585
Sterimol/B4: 6.0186	Sterimol/L: 13.3697

Surface and Volume Properties
Accessible surface: 436.091	Positive charged surface: 223.802	Negative charged surface: 212.289	Volume: 210.5
Hydrophobic surface: 421.975	Hydrophilic surface: 14.116

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.