MMsINC Database Search


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MMsINC code: MMs01860278

Type: Neutral
Formula: C₂₀H₁₉ClN₄

SMILES:

Clc1cc(ccc1)-c1nc2nc3c(nc2n1CCC(C)C)cccc3

InChI:

InChI=1/C20H19ClN4/c1-13(2)10-11-25-19(14-6-5-7-15(21)12-14)24-18-20(25)23-17-9-4-3-8-16(17)22-18/h3-9,12-13H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.397 kcal/mol

Physical Properties
Molecular Weight: 350.853 g/mol	logS: -8.45128	SlogP: 5.6124	Reactive groups: 0

Topological Properties
Globularity: 0.0380976	Sterimol/B1: 2.30555	Sterimol/B2: 2.34638	Sterimol/B3: 4.06252
Sterimol/B4: 11.366	Sterimol/L: 15.8057

Surface and Volume Properties
Accessible surface: 596.168	Positive charged surface: 329.047	Negative charged surface: 267.12	Volume: 334.125
Hydrophobic surface: 495.946	Hydrophilic surface: 100.222

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.