MMsINC Database Search


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MMsINC code: MMs02361863

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₂

SMILES:

Clc1nc(nc(C(O)=O)c1CCCCc1ccccc1)N

InChI:

InChI=1/C15H16ClN3O2/c16-13-11(12(14(20)21)18-15(17)19-13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,20,21)(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5635 kcal/mol

Physical Properties
Molecular Weight: 305.765 g/mol	logS: -4.98652	SlogP: 2.97574	Reactive groups: 0

Topological Properties
Globularity: 0.0341735	Sterimol/B1: 2.82927	Sterimol/B2: 3.35265	Sterimol/B3: 5.2156
Sterimol/B4: 5.27279	Sterimol/L: 17.1354

Surface and Volume Properties
Accessible surface: 546.297	Positive charged surface: 312.231	Negative charged surface: 234.066	Volume: 282.125
Hydrophobic surface: 342.442	Hydrophilic surface: 203.855

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02361864
NCID-ZINC01750076