MMsINC Database Search


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MMsINC code: MMs02153600

Type: Ionized
Formula: C₂₀H₁₅N₄O₄-

SMILES:

O=C1N(Cc2ccccc2)C(=O)N(c2nc[nH]c12)c1cc(ccc1C)C(=O)[O-]

InChI:

InChI=1/C20H16N4O4/c1-12-7-8-14(19(26)27)9-15(12)24-17-16(21-11-22-17)18(25)23(20(24)28)10-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,21,22)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7087 kcal/mol

Physical Properties
Molecular Weight: 375.364 g/mol	logS: -4.7764	SlogP: 2.26212	Reactive groups: 0

Topological Properties
Globularity: 0.198637	Sterimol/B1: 2.44682	Sterimol/B2: 5.46003	Sterimol/B3: 5.55754
Sterimol/B4: 7.13474	Sterimol/L: 15.3967

Surface and Volume Properties
Accessible surface: 594.49	Positive charged surface: 331.494	Negative charged surface: 262.996	Volume: 337.5
Hydrophobic surface: 406.346	Hydrophilic surface: 188.144

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs02153599
MAYBRIDGE-ZINC01040176