MMsINC Database Search


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MMsINC code: MMs01075320

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₂O₂

SMILES:

Clc1cccnc1NC(=O)C(Oc1cc(Cl)ccc1)C

InChI:

InChI=1/C14H12Cl2N2O2/c1-9(20-11-5-2-4-10(15)8-11)14(19)18-13-12(16)6-3-7-17-13/h2-9H,1H3,(H,17,18,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6994 kcal/mol

Physical Properties
Molecular Weight: 311.168 g/mol	logS: -4.2806	SlogP: 3.7944	Reactive groups: 0

Topological Properties
Globularity: 0.0397932	Sterimol/B1: 2.40904	Sterimol/B2: 3.34516	Sterimol/B3: 4.35619
Sterimol/B4: 5.96331	Sterimol/L: 16.3468

Surface and Volume Properties
Accessible surface: 527.454	Positive charged surface: 252.196	Negative charged surface: 275.258	Volume: 267.25
Hydrophobic surface: 455.217	Hydrophilic surface: 72.237

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.