MMsINC Database Search


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MMsINC code: MMs00178535

Type: Neutral
Formula: C₁₄H₁₃Cl₂N₃O₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1nc(ccn1)C)C

InChI:

InChI=1/C14H13Cl2N3O2/c1-8-5-6-17-14(18-8)19-13(20)9(2)21-12-4-3-10(15)7-11(12)16/h3-7,9H,1-2H3,(H,17,18,19,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2685 kcal/mol

Physical Properties
Molecular Weight: 326.183 g/mol	logS: -5.04547	SlogP: 3.49782	Reactive groups: 0

Topological Properties
Globularity: 0.0382189	Sterimol/B1: 2.51136	Sterimol/B2: 2.80372	Sterimol/B3: 4.54494
Sterimol/B4: 6.22897	Sterimol/L: 17.9886

Surface and Volume Properties
Accessible surface: 556.88	Positive charged surface: 286.112	Negative charged surface: 270.768	Volume: 280
Hydrophobic surface: 464.487	Hydrophilic surface: 92.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.