MMsINC Database Search


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MMsINC code: MMs02242923

Type: Neutral
Formula: C₁₂H₉N₃

SMILES:

[nH]1c2nccnc2cc1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3149 kcal/mol

Physical Properties
Molecular Weight: 195.225 g/mol	logS: -3.2321	SlogP: 2.6249	Reactive groups: 0

Topological Properties
Globularity: 5.95927e-07	Sterimol/B1: 2.09714	Sterimol/B2: 2.09992	Sterimol/B3: 3.61671
Sterimol/B4: 3.65164	Sterimol/L: 13.6616

Surface and Volume Properties
Accessible surface: 396.253	Positive charged surface: 245.825	Negative charged surface: 150.429	Volume: 191.25
Hydrophobic surface: 330.555	Hydrophilic surface: 65.698

Pharmacophoric Properties
Hydrogen bond donors: 2	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.