MMsINC Database Search


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MMsINC code: MMs02979799

Type: Neutral
Formula: C₁₂H₉N₃

SMILES:

[nH]1cc(c2c1cccc2)-c1ncncc1

InChI:

InChI=1/C12H9N3/c1-2-4-11-9(3-1)10(7-14-11)12-5-6-13-8-15-12/h1-8,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8516 kcal/mol

Physical Properties
Molecular Weight: 195.225 g/mol	logS: -2.97282	SlogP: 2.6249	Reactive groups: 0

Topological Properties
Globularity: 2.03469e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09866	Sterimol/B3: 2.65104
Sterimol/B4: 6.07449	Sterimol/L: 12.6072

Surface and Volume Properties
Accessible surface: 390.558	Positive charged surface: 237.984	Negative charged surface: 146.731	Volume: 189.125
Hydrophobic surface: 284.433	Hydrophilic surface: 106.125

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.