MMsINC Database Search


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MMsINC code: MMs02197996

Type: Neutral
Formula: C₁₀H₉N₃

SMILES:

n1ccccc1Nc1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3678 kcal/mol

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

Topological Properties
Globularity: 0.0320877	Sterimol/B1: 2.56489	Sterimol/B2: 2.66804	Sterimol/B3: 3.18229
Sterimol/B4: 4.62805	Sterimol/L: 11.9327

Surface and Volume Properties
Accessible surface: 366.85	Positive charged surface: 261.513	Negative charged surface: 105.337	Volume: 170.75
Hydrophobic surface: 321.106	Hydrophilic surface: 45.744

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.