MMsINC Database Search


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MMsINC code: MMs03568945

Type: Ionized
Formula: C₁₈H₁₅N₄O₂-

SMILES:

O=C([O-])c1ccc(N\N=C(/C)\c2ccc(-n3ccnc3)cc2)cc1

InChI:

InChI=1/C18H16N4O2/c1-13(20-21-16-6-2-15(3-7-16)18(23)24)14-4-8-17(9-5-14)22-11-10-19-12-22/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)=93.6547 kcal/mol

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

Topological Properties
Globularity: 0.0433315	Sterimol/B1: 2.03068	Sterimol/B2: 2.96461	Sterimol/B3: 3.44984
Sterimol/B4: 8.55426	Sterimol/L: 18.6017

Surface and Volume Properties
Accessible surface: 582.396	Positive charged surface: 320.5	Negative charged surface: 261.897	Volume: 307.625
Hydrophobic surface: 435.361	Hydrophilic surface: 147.035

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:

MMs03568944
PUBCHEM-ZINC06157918