MMsINC Database Search


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MMsINC code: MMs01362355

Type: Neutral
Formula: C₁₅H₁₂N₄O

SMILES:

O\N=C\c1cn(nc1-c1ccncc1)-c1ccccc1

InChI:

InChI=1/C15H12N4O/c20-17-10-13-11-19(14-4-2-1-3-5-14)18-15(13)12-6-8-16-9-7-12/h1-11,20H/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3237 kcal/mol

Physical Properties
Molecular Weight: 264.288 g/mol	logS: -2.49716	SlogP: 2.7424	Reactive groups: 0

Topological Properties
Globularity: 0.0254666	Sterimol/B1: 2.84731	Sterimol/B2: 2.85927	Sterimol/B3: 4.43729
Sterimol/B4: 5.39125	Sterimol/L: 14.6908

Surface and Volume Properties
Accessible surface: 486.515	Positive charged surface: 297.344	Negative charged surface: 189.171	Volume: 252.5
Hydrophobic surface: 362.975	Hydrophilic surface: 123.54

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.