MMsINC Database Search


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MMsINC code: MMs03449336

Type: Neutral
Formula: C₁₈H₁₅ClN₆O

SMILES:

Clc1cc(C)c(Oc2nc(nc(n2)N)Nc2ccc(cc2)C#N)c(c1)C

InChI:

InChI=1/C18H15ClN6O/c1-10-7-13(19)8-11(2)15(10)26-18-24-16(21)23-17(25-18)22-14-5-3-12(9-20)4-6-14/h3-8H,1-2H3,(H3,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.434 kcal/mol

Physical Properties
Molecular Weight: 366.812 g/mol	logS: -6.78549	SlogP: 4.13162	Reactive groups: 0

Topological Properties
Globularity: 0.0926149	Sterimol/B1: 2.14344	Sterimol/B2: 2.21865	Sterimol/B3: 6.10067
Sterimol/B4: 6.51011	Sterimol/L: 19.4672

Surface and Volume Properties
Accessible surface: 623.407	Positive charged surface: 336.193	Negative charged surface: 287.214	Volume: 331.5
Hydrophobic surface: 416.818	Hydrophilic surface: 206.589

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.