MMsINC Database Search


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MMsINC code: MMs01065060

Type: Neutral
Formula: C₂₀H₁₇ClN₄O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)CN1N=Cc2c([nH]c3c2cccc3)C1=O

InChI:

InChI=1/C20H17ClN4O2/c21-14-7-5-13(6-8-14)9-10-22-18(26)12-25-20(27)19-16(11-23-25)15-3-1-2-4-17(15)24-19/h1-8,11,24H,9-10,12H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1722 kcal/mol

Physical Properties
Molecular Weight: 380.835 g/mol	logS: -4.96571	SlogP: 2.96987	Reactive groups: 0

Topological Properties
Globularity: 0.0607059	Sterimol/B1: 2.67253	Sterimol/B2: 3.9859	Sterimol/B3: 5.21919
Sterimol/B4: 5.47909	Sterimol/L: 20.896

Surface and Volume Properties
Accessible surface: 655.905	Positive charged surface: 350.267	Negative charged surface: 299.795	Volume: 345.25
Hydrophobic surface: 501.116	Hydrophilic surface: 154.789

Pharmacophoric Properties
Hydrogen bond donors: 2	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.