MMsINC Database Search


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

MMsINC code: MMs01266201

Type: Ionized
Formula: C₁₆H₁₈N₃O₄-

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)[O-])CC(=O)NC(C(C)C)C

InChI:

InChI=1/C16H19N3O4/c1-9(2)10(3)17-13(20)8-19-15(21)12-7-5-4-6-11(12)14(18-19)16(22)23/h4-7,9-10H,8H2,1-3H3,(H,17,20)(H,22,23)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.594 kcal/mol

Physical Properties
Molecular Weight: 316.337 g/mol	logS: -3.57228	SlogP: -0.2429	Reactive groups: 0

Topological Properties
Globularity: 0.131819	Sterimol/B1: 3.31488	Sterimol/B2: 4.75757	Sterimol/B3: 5.00061
Sterimol/B4: 5.19816	Sterimol/L: 15.0207

Surface and Volume Properties
Accessible surface: 527.06	Positive charged surface: 293.131	Negative charged surface: 233.929	Volume: 297
Hydrophobic surface: 319.313	Hydrophilic surface: 207.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs01266200
ENAMINE-ZINC02636829