MMsINC Database Search


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MMsINC code: MMs00400509

Type: Ionized
Formula: C₁₆H₁₃N₄O₄-

SMILES:

O=C([O-])c1ccccc1\C=N\NC(=O)C(=O)NCc1ncccc1

InChI:

InChI=1/C16H14N4O4/c21-14(18-10-12-6-3-4-8-17-12)15(22)20-19-9-11-5-1-2-7-13(11)16(23)24/h1-9H,10H2,(H,18,21)(H,20,22)(H,23,24)/p-1/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4761 kcal/mol

Physical Properties
Molecular Weight: 325.304 g/mol	logS: -2.83535	SlogP: -0.522	Reactive groups: 0

Topological Properties
Globularity: 0.00415768	Sterimol/B1: 2.45818	Sterimol/B2: 2.5626	Sterimol/B3: 2.96567
Sterimol/B4: 6.76305	Sterimol/L: 19.45

Surface and Volume Properties
Accessible surface: 586.779	Positive charged surface: 325.14	Negative charged surface: 261.639	Volume: 293
Hydrophobic surface: 367.068	Hydrophilic surface: 219.711

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:

MMs00400508
ASINEX-ZINC04904649