MMsINC Database Search


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MMsINC code: MMs02650323

Type: Neutral
Formula: C₁₀H₉N₃

SMILES:

n1cc(N)cnc1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6568 kcal/mol

Physical Properties
Molecular Weight: 171.203 g/mol	logS: -2.69428	SlogP: 1.7258	Reactive groups: 0

Topological Properties
Globularity: 1.8557e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09926	Sterimol/B3: 3.6289
Sterimol/B4: 3.62913	Sterimol/L: 12.8374

Surface and Volume Properties
Accessible surface: 370.004	Positive charged surface: 248.487	Negative charged surface: 115.981	Volume: 171.625
Hydrophobic surface: 288.013	Hydrophilic surface: 81.991

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.