MMsINC Database Search


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MMsINC code: MMs02738614

Type: Neutral
Formula: C₁₁H₁₂N₂O₃

SMILES:

O=C1N(CC(C1)C(O)=O)Cc1ccncc1

InChI:

InChI=1/C11H12N2O3/c14-10-5-9(11(15)16)7-13(10)6-8-1-3-12-4-2-8/h1-4,9H,5-7H2,(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9895 kcal/mol

Physical Properties
Molecular Weight: 220.228 g/mol	logS: 0.05004	SlogP: 0.7811	Reactive groups: 0

Topological Properties
Globularity: 0.137378	Sterimol/B1: 3.01061	Sterimol/B2: 3.38572	Sterimol/B3: 3.8622
Sterimol/B4: 5.09681	Sterimol/L: 12.6536

Surface and Volume Properties
Accessible surface: 414.712	Positive charged surface: 293.478	Negative charged surface: 121.234	Volume: 205.25
Hydrophobic surface: 261.532	Hydrophilic surface: 153.18

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02738615
PUBCHEM-ZINC00812775