MMsINC Database Search


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MMsINC code: MMs02026548

Type: Neutral
Formula: C₁₅H₁₁N₃

SMILES:

n1cc(ccc1-c1ncccc1)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0553 kcal/mol

Physical Properties
Molecular Weight: 233.274 g/mol	logS: -2.36962	SlogP: 3.2056	Reactive groups: 0

Topological Properties
Globularity: 3.2251e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10355	Sterimol/B3: 2.47276
Sterimol/B4: 4.90121	Sterimol/L: 16.2689

Surface and Volume Properties
Accessible surface: 461.224	Positive charged surface: 291.335	Negative charged surface: 164.353	Volume: 236.75
Hydrophobic surface: 420.863	Hydrophilic surface: 40.361

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.