MMsINC Database Search


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MMsINC code: MMs02260805

Type: Neutral
Formula: C₁₃H₁₅ClN₄

SMILES:

Clc1ncnc(NCCc2ccc(cc2)C)c1N

InChI:

InChI=1/C13H15ClN4/c1-9-2-4-10(5-3-9)6-7-16-13-11(15)12(14)17-8-18-13/h2-5,8H,6-7,15H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4634 kcal/mol

Physical Properties
Molecular Weight: 262.744 g/mol	logS: -3.46518	SlogP: 2.67519	Reactive groups: 0

Topological Properties
Globularity: 0.0575202	Sterimol/B1: 3.61706	Sterimol/B2: 3.61842	Sterimol/B3: 4.20521
Sterimol/B4: 4.29103	Sterimol/L: 17.0717

Surface and Volume Properties
Accessible surface: 500.146	Positive charged surface: 303.492	Negative charged surface: 196.654	Volume: 249.125
Hydrophobic surface: 370.709	Hydrophilic surface: 129.437

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