MMsINC Database Search


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

MMsINC code: MMs01583157

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

O=C1Nc2c(C=C1C1NC(=O)NC(C)=C1C(OC)=O)cccc2

InChI:

InChI=1/C16H15N3O4/c1-8-12(15(21)23-2)13(19-16(22)17-8)10-7-9-5-3-4-6-11(9)18-14(10)20/h3-7,13H,1-2H3,(H,18,20)(H2,17,19,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8467 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -3.3839	SlogP: 1.1505	Reactive groups: 0

Topological Properties
Globularity: 0.155496	Sterimol/B1: 2.65682	Sterimol/B2: 4.70691	Sterimol/B3: 5.15805
Sterimol/B4: 5.69931	Sterimol/L: 14.064

Surface and Volume Properties
Accessible surface: 510.123	Positive charged surface: 337.524	Negative charged surface: 172.6	Volume: 277.25
Hydrophobic surface: 345.726	Hydrophilic surface: 164.397

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.