MMsINC Database Search


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MMsINC code: MMs03483226

Type: Neutral
Formula: C₁₅H₁₄N₄

SMILES:

[nH]1nc(nc1CCc1ccccc1)-c1ccncc1

InChI:

InChI=1/C15H14N4/c1-2-4-12(5-3-1)6-7-14-17-15(19-18-14)13-8-10-16-11-9-13/h1-5,8-11H,6-7H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1442 kcal/mol

Physical Properties
Molecular Weight: 250.305 g/mol	logS: -3.10712	SlogP: 2.65184	Reactive groups: 0

Topological Properties
Globularity: 0.0261004	Sterimol/B1: 2.90026	Sterimol/B2: 3.13307	Sterimol/B3: 3.95047
Sterimol/B4: 5.07562	Sterimol/L: 16.9343

Surface and Volume Properties
Accessible surface: 508.004	Positive charged surface: 339.516	Negative charged surface: 168.488	Volume: 252.125
Hydrophobic surface: 422.363	Hydrophilic surface: 85.641

Pharmacophoric Properties
Hydrogen bond donors: 2	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.