MMsINC Database Search


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MMsINC code: MMs01243489

Type: Ionized
Formula: C₁₀H₁₁N₂O₂-

SMILES:

O=C([O-])c1nccc(N2CCCC2)c1

InChI:

InChI=1/C10H12N2O2/c13-10(14)9-7-8(3-4-11-9)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8641 kcal/mol

Physical Properties
Molecular Weight: 191.21 g/mol	logS: -0.9893	SlogP: 0.0453	Reactive groups: 0

Topological Properties
Globularity: 0.0439316	Sterimol/B1: 2.75323	Sterimol/B2: 2.79896	Sterimol/B3: 3.02019
Sterimol/B4: 6.1355	Sterimol/L: 12.4825

Surface and Volume Properties
Accessible surface: 384.459	Positive charged surface: 258.525	Negative charged surface: 125.935	Volume: 184.25
Hydrophobic surface: 266.697	Hydrophilic surface: 117.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01243488
ENAMINE-ZINC01703086