MMsINC Database Search


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MMsINC code: MMs02583209

Type: Ionized
Formula: C₁₇H₁₃N₂O₂-

SMILES:

O=C([O-])c1c2nc(cc(Nc3ccccc3)c2ccc1)C

InChI:

InChI=1/C17H14N2O2/c1-11-10-15(19-12-6-3-2-4-7-12)13-8-5-9-14(17(20)21)16(13)18-11/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)=77.3695 kcal/mol

Physical Properties
Molecular Weight: 277.303 g/mol	logS: -4.13698	SlogP: 2.65032	Reactive groups: 0

Topological Properties
Globularity: 0.0596024	Sterimol/B1: 1.969	Sterimol/B2: 2.67994	Sterimol/B3: 3.9452
Sterimol/B4: 8.81517	Sterimol/L: 14.9366

Surface and Volume Properties
Accessible surface: 516.103	Positive charged surface: 264.305	Negative charged surface: 246.135	Volume: 267.125
Hydrophobic surface: 408.13	Hydrophilic surface: 107.973

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

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Parent related molecule:

MMs02583208
OTAVA-ZINC04226603