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MMsINC code: MMs02824008

Type: Neutral
Formula: C₁₄H₁₇Cl₂N₃O

SMILES:

Clc1cccc(Cl)c1N(C1OCCCC1)C=1NCCN=1

InChI:

InChI=1/C14H17Cl2N3O/c15-10-4-3-5-11(16)13(10)19(14-17-7-8-18-14)12-6-1-2-9-20-12/h3-5,12H,1-2,6-9H2,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6766 kcal/mol

Physical Properties
Molecular Weight: 314.216 g/mol	logS: -3.81191	SlogP: 3.2856	Reactive groups: 0

Topological Properties
Globularity: 0.248056	Sterimol/B1: 2.56163	Sterimol/B2: 4.67732	Sterimol/B3: 4.8207
Sterimol/B4: 8.86745	Sterimol/L: 12.1533

Surface and Volume Properties
Accessible surface: 507.457	Positive charged surface: 332.619	Negative charged surface: 174.838	Volume: 279.375
Hydrophobic surface: 468.69	Hydrophilic surface: 38.767

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