MMsINC Database Search


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MMsINC code: MMs03310469

Type: Ionized
Formula: C₁₀H₁₀NO₂-

SMILES:

O=C([O-])CC1c2c(NC1)cccc2

InChI:

InChI=1/C10H11NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,7,11H,5-6H2,(H,12,13)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1572 kcal/mol

Physical Properties
Molecular Weight: 176.195 g/mol	logS: -1.37798	SlogP: 0.3357	Reactive groups: 0

Topological Properties
Globularity: 0.0709009	Sterimol/B1: 2.42862	Sterimol/B2: 2.92376	Sterimol/B3: 3.05309
Sterimol/B4: 5.73206	Sterimol/L: 11.7114

Surface and Volume Properties
Accessible surface: 360.443	Positive charged surface: 216.798	Negative charged surface: 143.645	Volume: 169.875
Hydrophobic surface: 234.481	Hydrophilic surface: 125.962

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

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Parent related molecule:

MMs03310468
PUBCHEM-ZINC05572457