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MMsINC code: MMs03042871

Type: Neutral
Formula: C₁₈H₁₇Cl₂N₃O₂

SMILES:

Clc1cccnc1-c1[nH]c2c(c1CCCCN)c(ccc2Cl)C(O)=O

InChI:

InChI=1/C18H17Cl2N3O2/c19-12-5-3-9-22-17(12)15-10(4-1-2-8-21)14-11(18(24)25)6-7-13(20)16(14)23-15/h3,5-7,9,23H,1-2,4,8,21H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3933 kcal/mol

Physical Properties
Molecular Weight: 378.259 g/mol	logS: -4.34853	SlogP: 4.51627	Reactive groups: 0

Topological Properties
Globularity: 0.0919805	Sterimol/B1: 3.00313	Sterimol/B2: 3.33606	Sterimol/B3: 3.72958
Sterimol/B4: 9.35295	Sterimol/L: 13.6497

Surface and Volume Properties
Accessible surface: 582.599	Positive charged surface: 327.135	Negative charged surface: 251.809	Volume: 328.625
Hydrophobic surface: 429.511	Hydrophilic surface: 153.088

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