MMsINC Database Search


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MMsINC code: MMs01582711

Type: Ionized
Formula: C₁₈H₁₅N₄O₂-

SMILES:

O=C([O-])c1cc(N\N=C(\C)/c2ccc(-n3ccnc3)cc2)ccc1

InChI:

InChI=1/C18H16N4O2/c1-13(20-21-16-4-2-3-15(11-16)18(23)24)14-5-7-17(8-6-14)22-10-9-19-12-22/h2-12,21H,1H3,(H,23,24)/p-1/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5629 kcal/mol

Physical Properties
Molecular Weight: 319.344 g/mol	logS: -3.86501	SlogP: 2.0719	Reactive groups: 0

Topological Properties
Globularity: 0.0102921	Sterimol/B1: 1.99333	Sterimol/B2: 2.27081	Sterimol/B3: 2.94921
Sterimol/B4: 7.67192	Sterimol/L: 19.9208

Surface and Volume Properties
Accessible surface: 579.518	Positive charged surface: 312.677	Negative charged surface: 266.841	Volume: 307.625
Hydrophobic surface: 426.182	Hydrophilic surface: 153.336

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs01582710
ENAMINE-ZINC05071374