MMsINC Database Search


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MMsINC code: MMs02718821

Type: Neutral
Formula: C₁₇H₁₃ClN₈

SMILES:

Clc1cc(-n2nc3c(c2C)c(nnc3-n2ncc(C#N)c2N)C)ccc1

InChI:

InChI=1/C17H13ClN8/c1-9-14-10(2)25(13-5-3-4-12(18)6-13)24-15(14)17(23-22-9)26-16(20)11(7-19)8-21-26/h3-6,8H,20H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.652 kcal/mol

Physical Properties
Molecular Weight: 364.8 g/mol	logS: -4.32946	SlogP: 2.72532	Reactive groups: 0

Topological Properties
Globularity: 0.0292305	Sterimol/B1: 2.26545	Sterimol/B2: 3.18096	Sterimol/B3: 3.41034
Sterimol/B4: 10.4554	Sterimol/L: 16.4194

Surface and Volume Properties
Accessible surface: 590.668	Positive charged surface: 294.866	Negative charged surface: 290.678	Volume: 321.125
Hydrophobic surface: 398.195	Hydrophilic surface: 192.473

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.