MMsINC Database Search


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MMsINC code: MMs02321275

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

OC(=O)c1ccccc1Nc1ccc(N)cc1

InChI:

InChI=1/C13H12N2O2/c14-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)13(16)17/h1-8,15H,14H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1749 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.69548	SlogP: 2.7106	Reactive groups: 0

Topological Properties
Globularity: 0.177627	Sterimol/B1: 3.04541	Sterimol/B2: 3.60235	Sterimol/B3: 4.85273
Sterimol/B4: 5.74394	Sterimol/L: 12.9689

Surface and Volume Properties
Accessible surface: 436.515	Positive charged surface: 274.386	Negative charged surface: 162.13	Volume: 216.875
Hydrophobic surface: 280.072	Hydrophilic surface: 156.443

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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

MMs02321276
NCID-ZINC01688663