MMsINC Database Search


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MMsINC code: MMs00087620

Type: Ionized
Formula: C₁₃H₁₁N₂O₃-

SMILES:

O=C(Nc1c2ncccc2ccc1)CCC(=O)[O-]

InChI:

InChI=1/C13H12N2O3/c16-11(6-7-12(17)18)15-10-5-1-3-9-4-2-8-14-13(9)10/h1-5,8H,6-7H2,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0809 kcal/mol

Physical Properties
Molecular Weight: 243.242 g/mol	logS: -2.19564	SlogP: 0.7034	Reactive groups: 0

Topological Properties
Globularity: 0.00904578	Sterimol/B1: 2.36897	Sterimol/B2: 2.37226	Sterimol/B3: 2.56245
Sterimol/B4: 7.49223	Sterimol/L: 15.1473

Surface and Volume Properties
Accessible surface: 458.375	Positive charged surface: 263.439	Negative charged surface: 189.929	Volume: 225.25
Hydrophobic surface: 306.04	Hydrophilic surface: 152.335

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:

MMs00087619
ASINEX-ZINC00186351