MMsINC Database Search


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MMsINC code: MMs02656685

Type: Neutral
Formula: C₁₀H₉N₃

SMILES:

n1cnc(N)cc1-c1ccccc1

InChI:

InChI=1/C10H9N3/c11-10-6-9(12-7-13-10)8-4-2-1-3-5-8/h1-7H,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5643 kcal/mol

Physical Properties
Molecular Weight: 171.203 g/mol	logS: -2.71506	SlogP: 1.7258	Reactive groups: 0

Topological Properties
Globularity: 2.76999e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09945	Sterimol/B3: 3.54668
Sterimol/B4: 4.8918	Sterimol/L: 12.2099

Surface and Volume Properties
Accessible surface: 367.109	Positive charged surface: 223.718	Negative charged surface: 137.856	Volume: 170.375
Hydrophobic surface: 229.369	Hydrophilic surface: 137.74

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.