MMsINC Database Search


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MMsINC code: MMs03285574

Type: Neutral
Formula: C₁₅H₁₂N₆

SMILES:

n1nn(cc1-c1ccccc1)Cn1nnc2c1cccc2

InChI:

InChI=1/C15H12N6/c1-2-6-12(7-3-1)14-10-20(18-17-14)11-21-15-9-5-4-8-13(15)16-19-21/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.69 kcal/mol

Physical Properties
Molecular Weight: 276.303 g/mol	logS: -2.796	SlogP: 2.462	Reactive groups: 0

Topological Properties
Globularity: 0.0535787	Sterimol/B1: 3.31584	Sterimol/B2: 3.59398	Sterimol/B3: 3.83488
Sterimol/B4: 4.54951	Sterimol/L: 16.5528

Surface and Volume Properties
Accessible surface: 510.131	Positive charged surface: 246.797	Negative charged surface: 263.335	Volume: 261.5
Hydrophobic surface: 389.62	Hydrophilic surface: 120.511

Pharmacophoric Properties
Hydrogen bond donors: 0	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.