MMsINC Database Search


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MMsINC code: MMs02700255

Type: Ionized
Formula: C₁₁H₁₁N₂O₂-

SMILES:

O=C([O-])CCn1c2c(nc1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9956 kcal/mol

Physical Properties
Molecular Weight: 203.221 g/mol	logS: -1.82909	SlogP: 0.75112	Reactive groups: 0

Topological Properties
Globularity: 0.0775913	Sterimol/B1: 2.48633	Sterimol/B2: 2.79265	Sterimol/B3: 3.12641
Sterimol/B4: 6.9625	Sterimol/L: 11.8252

Surface and Volume Properties
Accessible surface: 403.742	Positive charged surface: 215.427	Negative charged surface: 188.314	Volume: 194.625
Hydrophobic surface: 280.948	Hydrophilic surface: 122.794

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs02700254
PUBCHEM-ZINC00531335