MMsINC Database Search


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MMsINC code: MMs01792604

Type: Ionized
Formula: C₁₆H₁₈N₃O₄-

SMILES:

O=C1N(C=Nc2c1cccc2)C(C(CC)C)C(=O)NCC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4299 kcal/mol

Physical Properties
Molecular Weight: 316.337 g/mol	logS: -3.65657	SlogP: 0.083	Reactive groups: 0

Topological Properties
Globularity: 0.133708	Sterimol/B1: 2.36926	Sterimol/B2: 3.09108	Sterimol/B3: 4.2855
Sterimol/B4: 8.73995	Sterimol/L: 15.0639

Surface and Volume Properties
Accessible surface: 540.695	Positive charged surface: 304.679	Negative charged surface: 236.016	Volume: 296.125
Hydrophobic surface: 337.482	Hydrophilic surface: 203.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs01792603
IBS-ZINC02130211