MMsINC Database Search


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MMsINC code: MMs02817487

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O(C)C1=NC=Cn2c1nc(-c1ccccc1)c2C(OCC)=O

InChI:

InChI=1/C16H15N3O3/c1-3-22-16(20)13-12(11-7-5-4-6-8-11)18-14-15(21-2)17-9-10-19(13)14/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3857 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -3.63663	SlogP: 2.5616	Reactive groups: 0

Topological Properties
Globularity: 0.0444915	Sterimol/B1: 2.19817	Sterimol/B2: 2.7147	Sterimol/B3: 3.07779
Sterimol/B4: 10.9257	Sterimol/L: 13.7366

Surface and Volume Properties
Accessible surface: 540.944	Positive charged surface: 380.944	Negative charged surface: 160	Volume: 279.5
Hydrophobic surface: 455.643	Hydrophilic surface: 85.301

Pharmacophoric Properties
Hydrogen bond donors: 0	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.