MMsINC Database Search


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MMsINC code: MMs00103165

Type: Neutral
Formula: C₁₅H₁₅ClN₄O₃

SMILES:

Clc1ccc(cc1)CN1C(=O)c2n(cnc2N(C)C1=O)CCO

InChI:

InChI=1/C15H15ClN4O3/c1-18-13-12(19(6-7-21)9-17-13)14(22)20(15(18)23)8-10-2-4-11(16)5-3-10/h2-5,9,21H,6-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.47889 kcal/mol

Physical Properties
Molecular Weight: 334.763 g/mol	logS: -2.98798	SlogP: 2.2738	Reactive groups: 0

Topological Properties
Globularity: 0.120699	Sterimol/B1: 2.0185	Sterimol/B2: 4.02309	Sterimol/B3: 4.10169
Sterimol/B4: 8.74931	Sterimol/L: 14.2132

Surface and Volume Properties
Accessible surface: 543.204	Positive charged surface: 351.367	Negative charged surface: 191.838	Volume: 291.625
Hydrophobic surface: 414.796	Hydrophilic surface: 128.408

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.