MMsINC Database Search


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MMsINC code: MMs02395586

Type: Neutral
Formula: C₁₅H₁₁N₃

SMILES:

n1cc(ccc1)\C=C/c1c2c(nnc1)cccc2

InChI:

InChI=1/C15H11N3/c1-2-6-15-14(5-1)13(11-17-18-15)8-7-12-4-3-9-16-10-12/h1-11H/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.88 kcal/mol

Physical Properties
Molecular Weight: 233.274 g/mol	logS: -2.95538	SlogP: 3.1952	Reactive groups: 0

Topological Properties
Globularity: 0.0846074	Sterimol/B1: 2.34145	Sterimol/B2: 3.60335	Sterimol/B3: 4.29269
Sterimol/B4: 4.74425	Sterimol/L: 13.5688

Surface and Volume Properties
Accessible surface: 431.74	Positive charged surface: 251.009	Negative charged surface: 178.099	Volume: 228.875
Hydrophobic surface: 372.686	Hydrophilic surface: 59.054

Pharmacophoric Properties
Hydrogen bond donors: 0	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.