MMsINC Database Search


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MMsINC code: MMs01024590

Type: Neutral
Formula: C₁₇H₁₅ClN₄

SMILES:

Clc1ccc(Nc2ncnc(Nc3ccc(cc3)C)c2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0399 kcal/mol

Physical Properties
Molecular Weight: 310.788 g/mol	logS: -5.35911	SlogP: 4.92562	Reactive groups: 0

Topological Properties
Globularity: 0.0203446	Sterimol/B1: 2.85234	Sterimol/B2: 2.86772	Sterimol/B3: 2.93401
Sterimol/B4: 5.1537	Sterimol/L: 18.8322

Surface and Volume Properties
Accessible surface: 569.064	Positive charged surface: 323.704	Negative charged surface: 245.36	Volume: 295.125
Hydrophobic surface: 483.054	Hydrophilic surface: 86.01

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.