MMsINC Database Search


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MMsINC code: MMs02797289

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

OC(=O)c1cccnc1Nc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1282 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.18819	SlogP: 2.83182	Reactive groups: 0

Topological Properties
Globularity: 0.0176838	Sterimol/B1: 2.10576	Sterimol/B2: 2.38995	Sterimol/B3: 2.78783
Sterimol/B4: 7.10038	Sterimol/L: 12.2486

Surface and Volume Properties
Accessible surface: 432.113	Positive charged surface: 270.405	Negative charged surface: 161.708	Volume: 214.75
Hydrophobic surface: 335.085	Hydrophilic surface: 97.028

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02797290
PUBCHEM-ZINC01329558