MMsINC Database Search


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MMsINC code: MMs00478060

Type: Neutral
Formula: C₁₀H₉N₃

SMILES:

n1ccncc1Nc1ccccc1

InChI:

InChI=1/C10H9N3/c1-2-4-9(5-3-1)13-10-8-11-6-7-12-10/h1-8H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.221 kcal/mol

Physical Properties
Molecular Weight: 171.203 g/mol	logS: -0.80018	SlogP: 2.2202	Reactive groups: 0

Topological Properties
Globularity: 0.0389946	Sterimol/B1: 2.58238	Sterimol/B2: 2.7415	Sterimol/B3: 3.14493
Sterimol/B4: 4.54984	Sterimol/L: 11.9892

Surface and Volume Properties
Accessible surface: 368.692	Positive charged surface: 261.792	Negative charged surface: 106.899	Volume: 170.5
Hydrophobic surface: 322.314	Hydrophilic surface: 46.378

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.