MMsINC Database Search


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MMsINC code: MMs02295902

Type: Neutral
Formula: C₁₇H₁₅Cl₂N₃O

SMILES:

Clc1ccc(cc1)C1=NCC(=O)N(c2c1cc(Cl)cc2)CCN

InChI:

InChI=1/C17H15Cl2N3O/c18-12-3-1-11(2-4-12)17-14-9-13(19)5-6-15(14)22(8-7-20)16(23)10-21-17/h1-6,9H,7-8,10,20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.987 kcal/mol

Physical Properties
Molecular Weight: 348.233 g/mol	logS: -4.95734	SlogP: 3.1361	Reactive groups: 0

Topological Properties
Globularity: 0.285962	Sterimol/B1: 3.50209	Sterimol/B2: 4.13876	Sterimol/B3: 5.7435
Sterimol/B4: 6.61769	Sterimol/L: 13.9903

Surface and Volume Properties
Accessible surface: 557.224	Positive charged surface: 281.102	Negative charged surface: 276.121	Volume: 308.75
Hydrophobic surface: 448.164	Hydrophilic surface: 109.06

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02295903
NCID-ZINC01657816