MMsINC Database Search


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MMsINC code: MMs00608454

Type: Ionized
Formula: C₁₇H₁₃N₂O₂-

SMILES:

O=C([O-])c1ccc(Nc2nc3c(cccc3)c(c2)C)cc1

InChI:

InChI=1/C17H14N2O2/c1-11-10-16(19-15-5-3-2-4-14(11)15)18-13-8-6-12(7-9-13)17(20)21/h2-10H,1H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3941 kcal/mol

Physical Properties
Molecular Weight: 277.303 g/mol	logS: -4.60877	SlogP: 2.65032	Reactive groups: 0

Topological Properties
Globularity: 0.0172352	Sterimol/B1: 2.42142	Sterimol/B2: 2.50667	Sterimol/B3: 2.98191
Sterimol/B4: 7.68975	Sterimol/L: 15.8326

Surface and Volume Properties
Accessible surface: 512.435	Positive charged surface: 258.431	Negative charged surface: 248.506	Volume: 267.25
Hydrophobic surface: 387.199	Hydrophilic surface: 125.236

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:

MMs00608453
CHEMBRIDGE-ZINC00324405