MMsINC Database Search


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MMsINC code: MMs01075321

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5567 kcal/mol

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

Topological Properties
Globularity: 0.0409131	Sterimol/B1: 2.39335	Sterimol/B2: 3.48824	Sterimol/B3: 4.83297
Sterimol/B4: 5.47091	Sterimol/L: 16.0499

Surface and Volume Properties
Accessible surface: 532.89	Positive charged surface: 253.645	Negative charged surface: 279.245	Volume: 268.5
Hydrophobic surface: 458.699	Hydrophilic surface: 74.191

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.