MMsINC Database Search


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MMsINC code: MMs02551945

Type: Ionized
Formula: C₁₄H₁₆N₃O₄-

SMILES:

O(C)c1cc2c(ncnc2NCCCC(=O)[O-])cc1OC

InChI:

InChI=1/C14H17N3O4/c1-20-11-6-9-10(7-12(11)21-2)16-8-17-14(9)15-5-3-4-13(18)19/h6-8H,3-5H2,1-2H3,(H,18,19)(H,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1565 kcal/mol

Physical Properties
Molecular Weight: 290.299 g/mol	logS: -2.68288	SlogP: 0.589	Reactive groups: 0

Topological Properties
Globularity: 0.0142398	Sterimol/B1: 2.38931	Sterimol/B2: 2.39152	Sterimol/B3: 2.42636
Sterimol/B4: 9.22681	Sterimol/L: 17.8163

Surface and Volume Properties
Accessible surface: 544.442	Positive charged surface: 400.737	Negative charged surface: 137.727	Volume: 268.625
Hydrophobic surface: 347.599	Hydrophilic surface: 196.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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:

Parent related molecule:

MMs02551944
OAKWOOD-ZINC04294362