MMsINC Database Search


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MMsINC code: MMs01729391

Type: Neutral
Formula: C₁₅H₁₇ClN₄O

SMILES:

Clc1ccc(Nc2nc(nc(c2)C)N2CCOCC2)cc1

InChI:

InChI=1/C15H17ClN4O/c1-11-10-14(18-13-4-2-12(16)3-5-13)19-15(17-11)20-6-8-21-9-7-20/h2-5,10H,6-9H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8996 kcal/mol

Physical Properties
Molecular Weight: 304.781 g/mol	logS: -4.08763	SlogP: 3.01862	Reactive groups: 0

Topological Properties
Globularity: 0.0768638	Sterimol/B1: 2.29514	Sterimol/B2: 3.2355	Sterimol/B3: 3.36491
Sterimol/B4: 9.07296	Sterimol/L: 13.9056

Surface and Volume Properties
Accessible surface: 545.146	Positive charged surface: 360.262	Negative charged surface: 184.884	Volume: 282.5
Hydrophobic surface: 484.387	Hydrophilic surface: 60.759

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.