MMsINC Database Search


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MMsINC code: MMs03429019

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

O=C1N=C(NC(=C1)C)Nc1cc(ccc1)C(OCCC)=O

InChI:

InChI=1/C15H17N3O3/c1-3-7-21-14(20)11-5-4-6-12(9-11)17-15-16-10(2)8-13(19)18-15/h4-6,8-9H,3,7H2,1-2H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4022 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -3.54855	SlogP: 2.0549	Reactive groups: 0

Topological Properties
Globularity: 0.0215093	Sterimol/B1: 2.70141	Sterimol/B2: 2.86097	Sterimol/B3: 3.38244
Sterimol/B4: 7.4461	Sterimol/L: 17.6247

Surface and Volume Properties
Accessible surface: 551.607	Positive charged surface: 347.822	Negative charged surface: 203.785	Volume: 272.625
Hydrophobic surface: 392.374	Hydrophilic surface: 159.233

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.