MMsINC Database Search


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MMsINC code: MMs00829849

Type: Neutral
Formula: C₁₀H₉N₃O

SMILES:

O=C(Nc1ccccc1)c1n[nH]cc1

InChI:

InChI=1/C10H9N3O/c14-10(9-6-7-11-13-9)12-8-4-2-1-3-5-8/h1-7H,(H,11,13)(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7839 kcal/mol

Physical Properties
Molecular Weight: 187.202 g/mol	logS: -1.94383	SlogP: 1.662	Reactive groups: 0

Topological Properties
Globularity: 0.0160724	Sterimol/B1: 2.45913	Sterimol/B2: 2.5089	Sterimol/B3: 3.47287
Sterimol/B4: 4.06324	Sterimol/L: 13.6464

Surface and Volume Properties
Accessible surface: 387.839	Positive charged surface: 216.829	Negative charged surface: 171.009	Volume: 177
Hydrophobic surface: 248.616	Hydrophilic surface: 139.223

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.