MMsINC Database Search


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MMsINC code: MMs01982684

Type: Ionized
Formula: C₁₇H₁₃N₄O₂-

SMILES:

O=C([O-])c1ccccc1Nc1nc(ncc1)Nc1ccccc1

InChI:

InChI=1/C17H14N4O2/c22-16(23)13-8-4-5-9-14(13)20-15-10-11-18-17(21-15)19-12-6-2-1-3-7-12/h1-11H,(H,22,23)(H2,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6505 kcal/mol

Physical Properties
Molecular Weight: 305.317 g/mol	logS: -4.67123	SlogP: 2.3273	Reactive groups: 0

Topological Properties
Globularity: 0.00672879	Sterimol/B1: 2.52465	Sterimol/B2: 2.69501	Sterimol/B3: 4.93562
Sterimol/B4: 5.10551	Sterimol/L: 18.0984

Surface and Volume Properties
Accessible surface: 545.447	Positive charged surface: 300.85	Negative charged surface: 244.597	Volume: 288.125
Hydrophobic surface: 408.759	Hydrophilic surface: 136.688

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01982683
IFLAB-ZINC00959125