MMsINC Database Search


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MMsINC code: MMs02403460

Type: Neutral
Formula: C₁₅H₁₂N₄O

SMILES:

[O-][n+]1ccccc1N=Nc1c2c(ccc1N)cccc2

InChI:

InChI=1/C15H12N4O/c16-13-9-8-11-5-1-2-6-12(11)15(13)18-17-14-7-3-4-10-19(14)20/h1-10H,16H2/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.56 kcal/mol

Physical Properties
Molecular Weight: 264.288 g/mol	logS: -4.26285	SlogP: 3.4708	Reactive groups: 0

Topological Properties
Globularity: 0.000670933	Sterimol/B1: 2.14246	Sterimol/B2: 2.26634	Sterimol/B3: 2.47771
Sterimol/B4: 8.15591	Sterimol/L: 14.1022

Surface and Volume Properties
Accessible surface: 472.848	Positive charged surface: 242.91	Negative charged surface: 218.867	Volume: 248.375
Hydrophobic surface: 391.848	Hydrophilic surface: 81

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.