MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00118412

Type: Ionized
Formula: C₁₀H₁₁N₂O₃-

SMILES:

O=C(Nc1ncccc1C)CCC(=O)[O-]

InChI:

InChI=1/C10H12N2O3/c1-7-3-2-6-11-10(7)12-8(13)4-5-9(14)15/h2-3,6H,4-5H2,1H3,(H,14,15)(H,11,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1484 kcal/mol

Physical Properties
Molecular Weight: 207.209 g/mol	logS: -0.82069	SlogP: -0.14138	Reactive groups: 0

Topological Properties
Globularity: 0.0179572	Sterimol/B1: 2.04945	Sterimol/B2: 2.37928	Sterimol/B3: 2.3804
Sterimol/B4: 6.73442	Sterimol/L: 14.2615

Surface and Volume Properties
Accessible surface: 419.614	Positive charged surface: 252.45	Negative charged surface: 167.164	Volume: 195.5
Hydrophobic surface: 267.609	Hydrophilic surface: 152.005

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:

MMs00118411
ASINEX-ZINC00321590