MMsINC Database Search


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MMsINC code: MMs02586461

Type: Ionized
Formula: C₁₆H₁₇N₂O₃-

SMILES:

O(CCCC)c1ccc(Nc2ccncc2C(=O)[O-])cc1

InChI:

InChI=1/C16H18N2O3/c1-2-3-10-21-13-6-4-12(5-7-13)18-15-8-9-17-11-14(15)16(19)20/h4-9,11H,2-3,10H2,1H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1 kcal/mol

Physical Properties
Molecular Weight: 285.323 g/mol	logS: -3.07149	SlogP: 2.3676	Reactive groups: 0

Topological Properties
Globularity: 0.0163527	Sterimol/B1: 2.73396	Sterimol/B2: 2.75077	Sterimol/B3: 4.62019
Sterimol/B4: 4.65242	Sterimol/L: 18.3025

Surface and Volume Properties
Accessible surface: 548.184	Positive charged surface: 358.43	Negative charged surface: 189.754	Volume: 278.75
Hydrophobic surface: 420.447	Hydrophilic surface: 127.737

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02586460
OTAVA-ZINC05009326