MMsINC Database Search


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MMsINC code: MMs00341041

Type: Neutral
Formula: C₁₆H₁₆ClN₃O₃

SMILES:

Clc1ccccc1OCC(=O)NCCNC(=O)c1ccncc1

InChI:

InChI=1/C16H16ClN3O3/c17-13-3-1-2-4-14(13)23-11-15(21)19-9-10-20-16(22)12-5-7-18-8-6-12/h1-8H,9-11H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4645 kcal/mol

Physical Properties
Molecular Weight: 333.775 g/mol	logS: -3.02445	SlogP: 1.66	Reactive groups: 0

Topological Properties
Globularity: 0.00416268	Sterimol/B1: 2.3732	Sterimol/B2: 2.37784	Sterimol/B3: 2.53999
Sterimol/B4: 6.44526	Sterimol/L: 20.8716

Surface and Volume Properties
Accessible surface: 606.178	Positive charged surface: 365.229	Negative charged surface: 240.95	Volume: 304.625
Hydrophobic surface: 491.475	Hydrophilic surface: 114.703

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.