MMsINC Database Search


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MMsINC code: MMs02384060

Type: Neutral
Formula: C₁₅H₂₂ClN₅

SMILES:

Clc1cc(N2C(N=C(N=C2N)N)CCCCCC)ccc1

InChI:

InChI=1/C15H22ClN5/c1-2-3-4-5-9-13-19-14(17)20-15(18)21(13)12-8-6-7-11(16)10-12/h6-8,10,13H,2-5,9H2,1H3,(H4,17,18,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.3874 kcal/mol

Physical Properties
Molecular Weight: 307.829 g/mol	logS: -5.30597	SlogP: 3.0859	Reactive groups: 0

Topological Properties
Globularity: 0.0754001	Sterimol/B1: 3.4501	Sterimol/B2: 4.26089	Sterimol/B3: 4.60462
Sterimol/B4: 7.08968	Sterimol/L: 17.4782

Surface and Volume Properties
Accessible surface: 582.645	Positive charged surface: 378.101	Negative charged surface: 204.544	Volume: 302.125
Hydrophobic surface: 405.163	Hydrophilic surface: 177.482

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.