MMsINC Database Search


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MMsINC code: MMs00254155

Type: Neutral
Formula: C₁₈H₁₇Cl₂N₃O

SMILES:

Clc1cccc(Cl)c1Cn1c2c(nc1CCNC(=O)C)cccc2

InChI:

InChI=1/C18H17Cl2N3O/c1-12(24)21-10-9-18-22-16-7-2-3-8-17(16)23(18)11-13-14(19)5-4-6-15(13)20/h2-8H,9-11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0047 kcal/mol

Physical Properties
Molecular Weight: 362.26 g/mol	logS: -4.98185	SlogP: 4.33637	Reactive groups: 0

Topological Properties
Globularity: 0.113618	Sterimol/B1: 3.28376	Sterimol/B2: 3.40563	Sterimol/B3: 4.49174
Sterimol/B4: 6.82209	Sterimol/L: 14.9211

Surface and Volume Properties
Accessible surface: 540.608	Positive charged surface: 297.037	Negative charged surface: 243.571	Volume: 324.375
Hydrophobic surface: 462.945	Hydrophilic surface: 77.663

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.