MMsINC Database Search


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MMsINC code: MMs02699491

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O=C\1N(CC=C)C(=O)NC(=O)/C/1=C/c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C18H17N3O3/c1-3-9-21-17(23)14(16(22)19-18(21)24)10-12-11-20(4-2)15-8-6-5-7-13(12)15/h3,5-8,10-11H,1,4,9H2,2H3,(H,19,22,24)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8732 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.71246	SlogP: 2.5754	Reactive groups: 0

Topological Properties
Globularity: 0.213387	Sterimol/B1: 2.37721	Sterimol/B2: 2.50016	Sterimol/B3: 7.04095
Sterimol/B4: 7.36782	Sterimol/L: 13.7993

Surface and Volume Properties
Accessible surface: 557.88	Positive charged surface: 334.111	Negative charged surface: 218.434	Volume: 304.375
Hydrophobic surface: 354.584	Hydrophilic surface: 203.296

Pharmacophoric Properties
Hydrogen bond donors: 1	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.