MMsINC Database Search


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MMsINC code: MMs00250211

Type: Neutral
Formula: C₁₉H₂₀ClN₅O

SMILES:

Clc1ccc(NC(=O)N2CCN(CC2)c2nc3c(n2C)cccc3)cc1

InChI:

InChI=1/C19H20ClN5O/c1-23-17-5-3-2-4-16(17)22-18(23)24-10-12-25(13-11-24)19(26)21-15-8-6-14(20)7-9-15/h2-9H,10-13H2,1H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.69 kcal/mol

Physical Properties
Molecular Weight: 369.856 g/mol	logS: -4.84253	SlogP: 3.94	Reactive groups: 0

Topological Properties
Globularity: 0.0558902	Sterimol/B1: 1.969	Sterimol/B2: 3.6393	Sterimol/B3: 3.8105
Sterimol/B4: 7.07261	Sterimol/L: 20.8269

Surface and Volume Properties
Accessible surface: 628.387	Positive charged surface: 393.622	Negative charged surface: 234.764	Volume: 342.375
Hydrophobic surface: 565.586	Hydrophilic surface: 62.801

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.