MMsINC Database Search


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MMsINC code: MMs00729764

Type: Neutral
Formula: C₂₁H₁₅ClN₄O

SMILES:

Clc1cc2c(nc(cc2C(=O)NCc2cccnc2)-c2ccncc2)cc1

InChI:

InChI=1/C21H15ClN4O/c22-16-3-4-19-17(10-16)18(11-20(26-19)15-5-8-23-9-6-15)21(27)25-13-14-2-1-7-24-12-14/h1-12H,13H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.157 kcal/mol

Physical Properties
Molecular Weight: 374.831 g/mol	logS: -4.50064	SlogP: 4.5416	Reactive groups: 0

Topological Properties
Globularity: 0.0367919	Sterimol/B1: 2.63659	Sterimol/B2: 4.57903	Sterimol/B3: 6.54074
Sterimol/B4: 8.07874	Sterimol/L: 15.4323

Surface and Volume Properties
Accessible surface: 626.071	Positive charged surface: 367.787	Negative charged surface: 247.313	Volume: 342
Hydrophobic surface: 537.765	Hydrophilic surface: 88.306

Pharmacophoric Properties
Hydrogen bond donors: 1	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.