MMsINC Database Search


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MMsINC code: MMs01829346

Type: Neutral
Formula: C₂₀H₁₆ClN₇O

SMILES:

Clc1cc(NC(=O)NCCn2c3nc4c(nc3c(C#N)c2N)cccc4)ccc1

InChI:

InChI=1/C20H16ClN7O/c21-12-4-3-5-13(10-12)25-20(29)24-8-9-28-18(23)14(11-22)17-19(28)27-16-7-2-1-6-15(16)26-17/h1-7,10H,8-9,23H2,(H2,24,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5811 kcal/mol

Physical Properties
Molecular Weight: 405.849 g/mol	logS: -5.50142	SlogP: 3.77988	Reactive groups: 0

Topological Properties
Globularity: 0.0517473	Sterimol/B1: 3.12355	Sterimol/B2: 3.6194	Sterimol/B3: 3.77674
Sterimol/B4: 9.15878	Sterimol/L: 19.8237

Surface and Volume Properties
Accessible surface: 672.909	Positive charged surface: 364.048	Negative charged surface: 308.861	Volume: 361.25
Hydrophobic surface: 448.614	Hydrophilic surface: 224.295

Pharmacophoric Properties
Hydrogen bond donors: 3	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.