MMsINC Database Search


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MMsINC code: MMs00045962

Type: Ionized
Formula: C₁₁H₉N₂O₂-

SMILES:

O=C([O-])c1c2c(nc(C)c1N)cccc2

InChI:

InChI=1/C11H10N2O2/c1-6-10(12)9(11(14)15)7-4-2-3-5-8(7)13-6/h2-5H,12H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7022 kcal/mol

Physical Properties
Molecular Weight: 201.205 g/mol	logS: -2.23754	SlogP: 0.48892	Reactive groups: 0

Topological Properties
Globularity: 0.012911	Sterimol/B1: 2.36404	Sterimol/B2: 2.39225	Sterimol/B3: 2.54839
Sterimol/B4: 7.00713	Sterimol/L: 10.8021

Surface and Volume Properties
Accessible surface: 374.711	Positive charged surface: 203.742	Negative charged surface: 165.127	Volume: 186.5
Hydrophobic surface: 246.543	Hydrophilic surface: 128.168

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00045961
APOLLO-ZINC00160865