MMsINC Database Search


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MMsINC code: MMs01205518

Type: Ionized
Formula: C₁₂H₁₁N₂O₂-

SMILES:

O=C([O-])c1cnn(c1CC)-c1ccccc1

InChI:

InChI=1/C12H12N2O2/c1-2-11-10(12(15)16)8-13-14(11)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0229 kcal/mol

Physical Properties
Molecular Weight: 215.232 g/mol	logS: -2.2838	SlogP: 0.79817	Reactive groups: 0

Topological Properties
Globularity: 0.103504	Sterimol/B1: 2.3989	Sterimol/B2: 2.57537	Sterimol/B3: 4.15662
Sterimol/B4: 6.52883	Sterimol/L: 12.7206

Surface and Volume Properties
Accessible surface: 419.991	Positive charged surface: 234.467	Negative charged surface: 185.524	Volume: 207.375
Hydrophobic surface: 302.798	Hydrophilic surface: 117.193

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

search links for this molecule:

Parent related molecule:

MMs01205517
COMGENEX-ZINC06773590