MMsINC Database Search


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MMsINC code: MMs00260334

Type: Neutral
Formula: C₁₁H₁₂N₂O₃

SMILES:

O=C1N(CC(C1)C(O)=O)Cc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4169 kcal/mol

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

Topological Properties
Globularity: 0.143785	Sterimol/B1: 2.42007	Sterimol/B2: 3.8021	Sterimol/B3: 4.24824
Sterimol/B4: 4.64296	Sterimol/L: 13.0384

Surface and Volume Properties
Accessible surface: 416.196	Positive charged surface: 286.429	Negative charged surface: 129.767	Volume: 201.875
Hydrophobic surface: 263.845	Hydrophilic surface: 152.351

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

MMs00260335
ASINEX-ZINC01985769