MMsINC Database Search


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MMsINC code: MMs00195758

Type: Neutral
Formula: C₁₆H₁₇Cl₂N₇O₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)N(C#N)c1nc(nc(n1)N(C)C)N(C)C

InChI:

InChI=1/C16H17Cl2N7O2/c1-23(2)14-20-15(24(3)4)22-16(21-14)25(9-19)13(26)8-27-12-6-5-10(17)7-11(12)18/h5-7H,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.93851 kcal/mol

Physical Properties
Molecular Weight: 410.265 g/mol	logS: -5.95297	SlogP: 2.20348	Reactive groups: 0

Topological Properties
Globularity: 0.00883408	Sterimol/B1: 2.51318	Sterimol/B2: 2.51358	Sterimol/B3: 2.87177
Sterimol/B4: 8.428	Sterimol/L: 19.2438

Surface and Volume Properties
Accessible surface: 664.8	Positive charged surface: 426.117	Negative charged surface: 238.683	Volume: 359.125
Hydrophobic surface: 540.874	Hydrophilic surface: 123.926

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.