MMsINC Database Search


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MMsINC code: MMs00966134

Type: Neutral
Formula: C₂₀H₁₇ClN₄O₂

SMILES:

Clc1ccc(cc1)CNC(=O)CN1N=Cc2c(n(c3c2cccc3)C)C1=O

InChI:

InChI=1/C20H17ClN4O2/c1-24-17-5-3-2-4-15(17)16-11-23-25(20(27)19(16)24)12-18(26)22-10-13-6-8-14(21)9-7-13/h2-9,11H,10,12H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5483 kcal/mol

Physical Properties
Molecular Weight: 380.835 g/mol	logS: -4.79825	SlogP: 3.5634	Reactive groups: 0

Topological Properties
Globularity: 0.0254399	Sterimol/B1: 1.969	Sterimol/B2: 3.23318	Sterimol/B3: 3.34344
Sterimol/B4: 7.24363	Sterimol/L: 21.2894

Surface and Volume Properties
Accessible surface: 643.915	Positive charged surface: 363.494	Negative charged surface: 274.861	Volume: 346.25
Hydrophobic surface: 522.178	Hydrophilic surface: 121.737

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.