MMsINC Database Search


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MMsINC code: MMs03054195

Type: Neutral
Formula: C₁₅H₁₇ClN₄O

SMILES:

Clc1cc(-c2nc(nc3NCCCCc23)N)c(OC)cc1

InChI:

InChI=1/C15H17ClN4O/c1-21-12-6-5-9(16)8-11(12)13-10-4-2-3-7-18-14(10)20-15(17)19-13/h5-6,8H,2-4,7H2,1H3,(H3,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7326 kcal/mol

Physical Properties
Molecular Weight: 304.781 g/mol	logS: -4.48534	SlogP: 3.13597	Reactive groups: 0

Topological Properties
Globularity: 0.137994	Sterimol/B1: 2.21705	Sterimol/B2: 4.87269	Sterimol/B3: 5.55681
Sterimol/B4: 7.27297	Sterimol/L: 12.8074

Surface and Volume Properties
Accessible surface: 519.423	Positive charged surface: 359.164	Negative charged surface: 157.96	Volume: 278.125
Hydrophobic surface: 372.664	Hydrophilic surface: 146.759

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.