MMsINC Database Search


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

MMsINC code: MMs02137547

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O1C(=N\C(=C\N(C)C)\C1=O)c1cccnc1Oc1ccc(cc1)C

InChI:

InChI=1/C18H17N3O3/c1-12-6-8-13(9-7-12)23-16-14(5-4-10-19-16)17-20-15(11-21(2)3)18(22)24-17/h4-11H,1-3H3/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.172 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.2635	SlogP: 2.88872	Reactive groups: 0

Topological Properties
Globularity: 0.0632523	Sterimol/B1: 3.4826	Sterimol/B2: 3.5686	Sterimol/B3: 3.66765
Sterimol/B4: 9.20537	Sterimol/L: 14.7646

Surface and Volume Properties
Accessible surface: 568.691	Positive charged surface: 393.289	Negative charged surface: 175.401	Volume: 309.5
Hydrophobic surface: 484.683	Hydrophilic surface: 84.008

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.