MMsINC Database Search


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MMsINC code: MMs02162628

Type: Neutral
Formula: C₁₀H₉N₃

SMILES:

n1cc(cnc1)-c1cc(N)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1789 kcal/mol

Physical Properties
Molecular Weight: 171.203 g/mol	logS: -2.435	SlogP: 1.7258	Reactive groups: 0

Topological Properties
Globularity: 8.89145e-07	Sterimol/B1: 2.09772	Sterimol/B2: 2.10226	Sterimol/B3: 2.49974
Sterimol/B4: 5.65021	Sterimol/L: 12.0733

Surface and Volume Properties
Accessible surface: 357.46	Positive charged surface: 235.917	Negative charged surface: 110.472	Volume: 169
Hydrophobic surface: 232.007	Hydrophilic surface: 125.453

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.