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MMsINC code: MMs03381821

Type: Neutral
Formula: C₁₅H₁₇ClN₄

SMILES:

Clc1ncc(cc1)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C15H17ClN4/c16-14-5-4-13(11-18-14)12-19-7-9-20(10-8-19)15-3-1-2-6-17-15/h1-6,11H,7-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.663 kcal/mol

Physical Properties
Molecular Weight: 288.782 g/mol	logS: -1.96745	SlogP: 2.7186	Reactive groups: 0

Topological Properties
Globularity: 0.0912066	Sterimol/B1: 3.21996	Sterimol/B2: 3.30982	Sterimol/B3: 4.00329
Sterimol/B4: 5.93662	Sterimol/L: 16.3387

Surface and Volume Properties
Accessible surface: 521.814	Positive charged surface: 341.486	Negative charged surface: 180.328	Volume: 276.25
Hydrophobic surface: 470.013	Hydrophilic surface: 51.801

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03381822
PUBCHEM-ZINC05771453