MMsINC Database Search


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MMsINC code: MMs00277315

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₂

SMILES:

Clc1cc(C)c(OCCCC(=O)Nc2ncccn2)cc1

InChI:

InChI=1/C15H16ClN3O2/c1-11-10-12(16)5-6-13(11)21-9-2-4-14(20)19-15-17-7-3-8-18-15/h3,5-8,10H,2,4,9H2,1H3,(H,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5146 kcal/mol

Physical Properties
Molecular Weight: 305.765 g/mol	logS: -3.91474	SlogP: 3.23612	Reactive groups: 0

Topological Properties
Globularity: 0.00768238	Sterimol/B1: 2.01792	Sterimol/B2: 2.37765	Sterimol/B3: 2.51214
Sterimol/B4: 6.73226	Sterimol/L: 19.6737

Surface and Volume Properties
Accessible surface: 569.418	Positive charged surface: 366.628	Negative charged surface: 202.79	Volume: 283.625
Hydrophobic surface: 488.352	Hydrophilic surface: 81.066

Pharmacophoric Properties
Hydrogen bond donors: 1	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.