MMsINC Database Search


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MMsINC code: MMs03098719

Type: Ionized
Formula: C₁₁H₁₁N₂O₂-

SMILES:

O=C([O-])C(N)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C11H12N2O2/c1-13-6-8(10(12)11(14)15)7-4-2-3-5-9(7)13/h2-6,10H,12H2,1H3,(H,14,15)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1013 kcal/mol

Physical Properties
Molecular Weight: 203.221 g/mol	logS: -1.49	SlogP: 0.3827	Reactive groups: 0

Topological Properties
Globularity: 0.0938893	Sterimol/B1: 2.25759	Sterimol/B2: 3.33698	Sterimol/B3: 4.06911
Sterimol/B4: 7.66785	Sterimol/L: 11.8198

Surface and Volume Properties
Accessible surface: 400.246	Positive charged surface: 223.651	Negative charged surface: 170.668	Volume: 196.125
Hydrophobic surface: 256.597	Hydrophilic surface: 143.649

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:

MMs03098718
PUBCHEM-ZINC04202347