MMsINC Database Search


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MMsINC code: MMs01981524

Type: Neutral
Formula: C₂₀H₁₅ClN₄O

SMILES:

Clc1cc(Nc2nc(nc3c2cccc3)-c2cccnc2)c(OC)cc1

InChI:

InChI=1/C20H15ClN4O/c1-26-18-9-8-14(21)11-17(18)24-20-15-6-2-3-7-16(15)23-19(25-20)13-5-4-10-22-12-13/h2-12H,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.737 kcal/mol

Physical Properties
Molecular Weight: 362.82 g/mol	logS: -6.27819	SlogP: 5.0974	Reactive groups: 0

Topological Properties
Globularity: 0.0374552	Sterimol/B1: 2.24453	Sterimol/B2: 4.80611	Sterimol/B3: 6.57631
Sterimol/B4: 6.65247	Sterimol/L: 14.8015

Surface and Volume Properties
Accessible surface: 582.971	Positive charged surface: 346.667	Negative charged surface: 226.315	Volume: 331.375
Hydrophobic surface: 523.254	Hydrophilic surface: 59.717

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.