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MMsINC code: MMs02224361

Type: Neutral
Formula: C₁₄H₁₅ClN₅+

SMILES:

Clc1nc(Nc2ccc(cc2C)C)c2n(c[nH+]c2n1)C

InChI:

InChI=1/C14H14ClN5/c1-8-4-5-10(9(2)6-8)17-13-11-12(16-7-20(11)3)18-14(15)19-13/h4-7H,1-3H3,(H,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6805 kcal/mol

Physical Properties
Molecular Weight: 288.762 g/mol	logS: -5.24356	SlogP: 3.15544	Reactive groups: 1

Topological Properties
Globularity: 0.0272216	Sterimol/B1: 2.65046	Sterimol/B2: 3.18702	Sterimol/B3: 5.12496
Sterimol/B4: 6.08989	Sterimol/L: 14.4702

Surface and Volume Properties
Accessible surface: 513.064	Positive charged surface: 323.762	Negative charged surface: 189.302	Volume: 269.125
Hydrophobic surface: 377.971	Hydrophilic surface: 135.093

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs02224362
NCID-ZINC01562382