MMsINC Database Search


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MMsINC code: MMs00825770

Type: Neutral
Formula: C₁₅H₁₂N₄

SMILES:

n1ccccc1\C=N\Nc1c2ncccc2ccc1

InChI:

InChI=1/C15H12N4/c1-2-9-16-13(7-1)11-18-19-14-8-3-5-12-6-4-10-17-15(12)14/h1-11,19H/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8685 kcal/mol

Physical Properties
Molecular Weight: 248.289 g/mol	logS: -2.49023	SlogP: 3.0758	Reactive groups: 0

Topological Properties
Globularity: 1.06622e-06	Sterimol/B1: 2.10167	Sterimol/B2: 2.10467	Sterimol/B3: 3.86961
Sterimol/B4: 5.78172	Sterimol/L: 16.1395

Surface and Volume Properties
Accessible surface: 490.902	Positive charged surface: 318.664	Negative charged surface: 166.703	Volume: 244.375
Hydrophobic surface: 421.3	Hydrophilic surface: 69.602

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.