MMsINC Database Search


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MMsINC code: MMs02794772

Type: Neutral
Formula: C₁₅H₁₂N₄

SMILES:

n1cnc(Nc2cccnc2)cc1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6563 kcal/mol

Physical Properties
Molecular Weight: 248.289 g/mol	logS: -3.35636	SlogP: 3.2822	Reactive groups: 0

Topological Properties
Globularity: 0.0114942	Sterimol/B1: 2.5222	Sterimol/B2: 2.77082	Sterimol/B3: 3.52024
Sterimol/B4: 5.01562	Sterimol/L: 16.4849

Surface and Volume Properties
Accessible surface: 476.1	Positive charged surface: 312.245	Negative charged surface: 158.447	Volume: 243.125
Hydrophobic surface: 386.824	Hydrophilic surface: 89.276

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.