MMsINC Database Search


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MMsINC code: MMs02683695

Type: Neutral
Formula: C₁₅H₁₃N₃

SMILES:

n1ccccc1CNc1nc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6306 kcal/mol

Physical Properties
Molecular Weight: 235.29 g/mol	logS: -2.74382	SlogP: 3.5083	Reactive groups: 0

Topological Properties
Globularity: 0.0420431	Sterimol/B1: 3.4279	Sterimol/B2: 3.75992	Sterimol/B3: 4.05289
Sterimol/B4: 4.41804	Sterimol/L: 16.1942

Surface and Volume Properties
Accessible surface: 478.421	Positive charged surface: 288.558	Negative charged surface: 184.327	Volume: 235.75
Hydrophobic surface: 414.237	Hydrophilic surface: 64.184

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.