MMsINC Database Search


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MMsINC code: MMs02613506

Type: Neutral
Formula: C₁₇H₁₅ClN₄

SMILES:

Clc1ccc(cc1)CNc1nc(nc(c1)-c1ncccc1)C

InChI:

InChI=1/C17H15ClN4/c1-12-21-16(15-4-2-3-9-19-15)10-17(22-12)20-11-13-5-7-14(18)8-6-13/h2-10H,11H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2017 kcal/mol

Physical Properties
Molecular Weight: 310.788 g/mol	logS: -3.99578	SlogP: 4.37892	Reactive groups: 0

Topological Properties
Globularity: 0.0468707	Sterimol/B1: 2.09977	Sterimol/B2: 3.61749	Sterimol/B3: 3.61911
Sterimol/B4: 9.50879	Sterimol/L: 18.0331

Surface and Volume Properties
Accessible surface: 575.454	Positive charged surface: 326.639	Negative charged surface: 248.816	Volume: 297.125
Hydrophobic surface: 495.153	Hydrophilic surface: 80.301

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.