MMsINC Database Search


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MMsINC code: MMs00564205

Type: Ionized
Formula: C₁₃H₁₁N₂O₂-

SMILES:

O=C([O-])c1cccnc1Nc1ccc(cc1)C

InChI:

InChI=1/C13H12N2O2/c1-9-4-6-10(7-5-9)15-12-11(13(16)17)3-2-8-14-12/h2-8H,1H3,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0229 kcal/mol

Physical Properties
Molecular Weight: 227.243 g/mol	logS: -2.76209	SlogP: 1.49712	Reactive groups: 0

Topological Properties
Globularity: 0.00493575	Sterimol/B1: 2.12867	Sterimol/B2: 2.52067	Sterimol/B3: 4.21239
Sterimol/B4: 4.98023	Sterimol/L: 13.7256

Surface and Volume Properties
Accessible surface: 439.791	Positive charged surface: 248.722	Negative charged surface: 191.069	Volume: 218.125
Hydrophobic surface: 344.918	Hydrophilic surface: 94.873

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00564204
CHEMBLOCK-ZINC04624049