MMsINC Database Search


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MMsINC code: MMs02046053

Type: Neutral
Formula: C₁₇H₂₀ClN₅

SMILES:

Clc1cc(-n2ncc3c2ncnc3NCCC(C)C)ccc1C

InChI:

InChI=1/C17H20ClN5/c1-11(2)6-7-19-16-14-9-22-23(17(14)21-10-20-16)13-5-4-12(3)15(18)8-13/h4-5,8-11H,6-7H2,1-3H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.058 kcal/mol

Physical Properties
Molecular Weight: 329.835 g/mol	logS: -5.61473	SlogP: 4.23532	Reactive groups: 0

Topological Properties
Globularity: 0.016623	Sterimol/B1: 2.85243	Sterimol/B2: 3.19152	Sterimol/B3: 4.34196
Sterimol/B4: 4.43441	Sterimol/L: 19.5091

Surface and Volume Properties
Accessible surface: 603.385	Positive charged surface: 391.27	Negative charged surface: 205.863	Volume: 317.5
Hydrophobic surface: 482.589	Hydrophilic surface: 120.796

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.