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MMsINC code: MMs01989464

Type: Ionized
Formula: C₁₁H₉N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(N)cc2)C

InChI:

InChI=1/C11H10N2O2/c1-6-4-9(11(14)15)8-5-7(12)2-3-10(8)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)=47.2546 kcal/mol

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

Topological Properties
Globularity: 0.0147453	Sterimol/B1: 2.47152	Sterimol/B2: 2.53206	Sterimol/B3: 3.43896
Sterimol/B4: 6.3534	Sterimol/L: 11.8054

Surface and Volume Properties
Accessible surface: 390.195	Positive charged surface: 211.26	Negative charged surface: 174.052	Volume: 185.375
Hydrophobic surface: 228.67	Hydrophilic surface: 161.525

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:

MMs01989463
IFLAB-ZINC02456135