MMsINC Database Search


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MMsINC code: MMs00076415

Type: Neutral
Formula: C₁₅H₁₃N₃

SMILES:

n1cnc2c(cccc2)c1NCc1ccccc1

InChI:

InChI=1/C15H13N3/c1-2-6-12(7-3-1)10-16-15-13-8-4-5-9-14(13)17-11-18-15/h1-9,11H,10H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7362 kcal/mol

Physical Properties
Molecular Weight: 235.29 g/mol	logS: -4.01004	SlogP: 3.5083	Reactive groups: 0

Topological Properties
Globularity: 0.0698207	Sterimol/B1: 3.61718	Sterimol/B2: 3.61824	Sterimol/B3: 3.90863
Sterimol/B4: 6.06144	Sterimol/L: 14.5012

Surface and Volume Properties
Accessible surface: 472.055	Positive charged surface: 284.092	Negative charged surface: 182.838	Volume: 237.625
Hydrophobic surface: 390.46	Hydrophilic surface: 81.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.