MMsINC Database Search


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MMsINC code: MMs00250212

Type: Neutral
Formula: C₁₉H₂₀ClN₅O

SMILES:

Clc1ccccc1NC(=O)N1CCN(CC1)c1nc2c(n1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.783 kcal/mol

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

Topological Properties
Globularity: 0.05722	Sterimol/B1: 1.969	Sterimol/B2: 3.61002	Sterimol/B3: 4.63938
Sterimol/B4: 7.04526	Sterimol/L: 19.5953

Surface and Volume Properties
Accessible surface: 622.666	Positive charged surface: 393.727	Negative charged surface: 228.938	Volume: 343.75
Hydrophobic surface: 567.189	Hydrophilic surface: 55.477

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.