MMsINC Database Search


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MMsINC code: MMs00424807

Type: Ionized
Formula: C₁₁H₁₁N₂O₂-

SMILES:

O=C([O-])C(n1c2c(nc1C)cccc2)C

InChI:

InChI=1/C11H12N2O2/c1-7(11(14)15)13-8(2)12-9-5-3-4-6-10(9)13/h3-7H,1-2H3,(H,14,15)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7872 kcal/mol

Physical Properties
Molecular Weight: 203.221 g/mol	logS: -2.27438	SlogP: 0.75112	Reactive groups: 0

Topological Properties
Globularity: 0.126026	Sterimol/B1: 2.52277	Sterimol/B2: 3.23189	Sterimol/B3: 4.37017
Sterimol/B4: 5.81242	Sterimol/L: 11.703

Surface and Volume Properties
Accessible surface: 393.797	Positive charged surface: 203.124	Negative charged surface: 190.673	Volume: 193.625
Hydrophobic surface: 276.981	Hydrophilic surface: 116.816

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00424806
ASINEX-ZINC04992667