MMsINC Database Search


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MMsINC code: MMs03077051

Type: Neutral
Formula: C₁₆H₂₀ClN₅

SMILES:

Clc1ccc(N(CC2Cc3c(nc(nc3N)N)CC2)C)cc1

InChI:

InChI=1/C16H20ClN5/c1-22(12-5-3-11(17)4-6-12)9-10-2-7-14-13(8-10)15(18)21-16(19)20-14/h3-6,10H,2,7-9H2,1H3,(H4,18,19,20,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.36 kcal/mol

Physical Properties
Molecular Weight: 317.824 g/mol	logS: -3.74846	SlogP: 2.53564	Reactive groups: 0

Topological Properties
Globularity: 0.151825	Sterimol/B1: 2.71127	Sterimol/B2: 2.88866	Sterimol/B3: 6.03636
Sterimol/B4: 6.33013	Sterimol/L: 16.0692

Surface and Volume Properties
Accessible surface: 545.351	Positive charged surface: 358.039	Negative charged surface: 187.312	Volume: 300.25
Hydrophobic surface: 369.387	Hydrophilic surface: 175.964

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.