MMsINC Database Search


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

MMsINC code: MMs02167722

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(CCNC(=O)c1cc2nccnc2cc1)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.103 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -2.72531	SlogP: 2.4472	Reactive groups: 0

Topological Properties
Globularity: 0.0307041	Sterimol/B1: 2.42289	Sterimol/B2: 2.94809	Sterimol/B3: 4.63956
Sterimol/B4: 6.04745	Sterimol/L: 20.1532

Surface and Volume Properties
Accessible surface: 596.731	Positive charged surface: 419.019	Negative charged surface: 177.712	Volume: 305.375
Hydrophobic surface: 496.862	Hydrophilic surface: 99.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.