MMsINC Database Search


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MMsINC code: MMs00768963

Type: Neutral
Formula: C₁₅H₂₀ClN₃

SMILES:

Clc1cc2nc(n(c2cc1)CCN1CCCCC1)C

InChI:

InChI=1/C15H20ClN3/c1-12-17-14-11-13(16)5-6-15(14)19(12)10-9-18-7-3-2-4-8-18/h5-6,11H,2-4,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8569 kcal/mol

Physical Properties
Molecular Weight: 277.799 g/mol	logS: -3.07721	SlogP: 3.75042	Reactive groups: 0

Topological Properties
Globularity: 0.0655118	Sterimol/B1: 2.36821	Sterimol/B2: 3.0952	Sterimol/B3: 3.66317
Sterimol/B4: 7.77047	Sterimol/L: 16.0144

Surface and Volume Properties
Accessible surface: 516.762	Positive charged surface: 328.374	Negative charged surface: 188.388	Volume: 274.5
Hydrophobic surface: 488.744	Hydrophilic surface: 28.018

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00768964
CHEMBRIDGE-ZINC04385286