MMsINC Database Search


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MMsINC code: MMs01293769

Type: Neutral
Formula: C₁₅H₁₃N₃

SMILES:

N=1\C(=N\c2ccccc2C)\c2c(cccc2)C=1N

InChI:

InChI=1/C15H13N3/c1-10-6-2-5-9-13(10)17-15-12-8-4-3-7-11(12)14(16)18-15/h2-9H,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7352 kcal/mol

Physical Properties
Molecular Weight: 235.29 g/mol	logS: -4.32058	SlogP: 2.79222	Reactive groups: 0

Topological Properties
Globularity: 0.111362	Sterimol/B1: 2.30177	Sterimol/B2: 2.44139	Sterimol/B3: 4.62699
Sterimol/B4: 6.83716	Sterimol/L: 12.1818

Surface and Volume Properties
Accessible surface: 450.243	Positive charged surface: 270.878	Negative charged surface: 179.366	Volume: 236.5
Hydrophobic surface: 339.001	Hydrophilic surface: 111.242

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.