MMsINC Database Search


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MMsINC code: MMs01527259

Type: Neutral
Formula: C₁₃H₁₁N₃

SMILES:

N1=C2N(Cc3c(cccc3)C1=N)C=CC=C2

InChI:

InChI=1/C13H11N3/c14-13-11-6-2-1-5-10(11)9-16-8-4-3-7-12(16)15-13/h1-8,14H,9H2/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6092 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -3.15749	SlogP: 2.57597	Reactive groups: 0

Topological Properties
Globularity: 0.0944076	Sterimol/B1: 2.42396	Sterimol/B2: 2.72706	Sterimol/B3: 4.10376
Sterimol/B4: 6.47635	Sterimol/L: 12.1884

Surface and Volume Properties
Accessible surface: 408.605	Positive charged surface: 235.864	Negative charged surface: 172.742	Volume: 206.875
Hydrophobic surface: 329.693	Hydrophilic surface: 78.912

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.