MMsINC Database Search


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MMsINC code: MMs02612632

Type: Neutral
Formula: C₁₇H₁₂N₄

SMILES:

[nH]1nc(c(c1)-c1nc2c(nc1)cccc2)-c1ccccc1

InChI:

InChI=1/C17H12N4/c1-2-6-12(7-3-1)17-13(10-19-21-17)16-11-18-14-8-4-5-9-15(14)20-16/h1-11H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.513 kcal/mol

Physical Properties
Molecular Weight: 272.311 g/mol	logS: -3.91048	SlogP: 3.6869	Reactive groups: 0

Topological Properties
Globularity: 0.0462268	Sterimol/B1: 2.55949	Sterimol/B2: 2.92639	Sterimol/B3: 3.01601
Sterimol/B4: 8.83522	Sterimol/L: 12.5416

Surface and Volume Properties
Accessible surface: 480.419	Positive charged surface: 273.372	Negative charged surface: 207.047	Volume: 263.5
Hydrophobic surface: 357.081	Hydrophilic surface: 123.338

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.