MMsINC Database Search


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MMsINC code: MMs00070560

Type: Ionized
Formula: C₁₄H₁₃N₂O₃-

SMILES:

O=C([O-])C1N(Cc2[nH]c3c(c2C1)cccc3)C(=O)C

InChI:

InChI=1/C14H14N2O3/c1-8(17)16-7-12-10(6-13(16)14(18)19)9-4-2-3-5-11(9)15-12/h2-5,13,15H,6-7H2,1H3,(H,18,19)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6009 kcal/mol

Physical Properties
Molecular Weight: 257.269 g/mol	logS: -2.31536	SlogP: 0.45737	Reactive groups: 0

Topological Properties
Globularity: 0.0748741	Sterimol/B1: 2.2275	Sterimol/B2: 2.2583	Sterimol/B3: 4.20071
Sterimol/B4: 6.95721	Sterimol/L: 13.2923

Surface and Volume Properties
Accessible surface: 457.384	Positive charged surface: 251.302	Negative charged surface: 201.185	Volume: 237
Hydrophobic surface: 316.877	Hydrophilic surface: 140.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00070559
ASINEX-ZINC00078009