MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01049801

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(C)c1ccccc1C1N=C(NC(=O)C1)NC(=O)c1ccccc1

InChI:

InChI=1/C18H17N3O3/c1-24-15-10-6-5-9-13(15)14-11-16(22)20-18(19-14)21-17(23)12-7-3-2-4-8-12/h2-10,14H,11H2,1H3,(H2,19,20,21,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2651 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.09066	SlogP: 2.1377	Reactive groups: 0

Topological Properties
Globularity: 0.0408773	Sterimol/B1: 2.12726	Sterimol/B2: 4.62247	Sterimol/B3: 5.33003
Sterimol/B4: 5.76833	Sterimol/L: 16.8545

Surface and Volume Properties
Accessible surface: 570.228	Positive charged surface: 356.077	Negative charged surface: 214.151	Volume: 303.625
Hydrophobic surface: 446.289	Hydrophilic surface: 123.939

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.