MMsINC Database Search


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MMsINC code: MMs00340795

Type: Neutral
Formula: C₁₃H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)-c1nc(on1)CNC(CC)C

InChI:

InChI=1/C13H16ClN3O/c1-3-9(2)15-8-12-16-13(17-18-12)10-4-6-11(14)7-5-10/h4-7,9,15H,3,8H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5585 kcal/mol

Physical Properties
Molecular Weight: 265.744 g/mol	logS: -4.51471	SlogP: 3.5445	Reactive groups: 0

Topological Properties
Globularity: 0.0454288	Sterimol/B1: 2.14853	Sterimol/B2: 2.63515	Sterimol/B3: 4.17313
Sterimol/B4: 5.60395	Sterimol/L: 16.6822

Surface and Volume Properties
Accessible surface: 518.093	Positive charged surface: 279.634	Negative charged surface: 238.459	Volume: 253
Hydrophobic surface: 408.028	Hydrophilic surface: 110.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00340796
ASINEX-ZINC04487199