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MMsINC code: MMs03571209

Type: Neutral
Formula: C₁₄H₁₇Cl₂N₃

SMILES:

Clc1cc(Cl)ccc1-c1[nH]ncc1CNCCCC

InChI:

InChI=1/C14H17Cl2N3/c1-2-3-6-17-8-10-9-18-19-14(10)12-5-4-11(15)7-13(12)16/h4-5,7,9,17H,2-3,6,8H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4367 kcal/mol

Physical Properties
Molecular Weight: 298.217 g/mol	logS: -4.46938	SlogP: 4.5396	Reactive groups: 0

Topological Properties
Globularity: 0.139767	Sterimol/B1: 3.12451	Sterimol/B2: 5.17	Sterimol/B3: 5.99879
Sterimol/B4: 6.50071	Sterimol/L: 13.1964

Surface and Volume Properties
Accessible surface: 536.004	Positive charged surface: 314.399	Negative charged surface: 221.605	Volume: 279.375
Hydrophobic surface: 437.527	Hydrophilic surface: 98.477

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs03571210
PUBCHEM-ZINC06160080