MMsINC Database Search


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MMsINC code: MMs00426028

Type: Neutral
Formula: C₁₃H₉N₃O₂

SMILES:

o1nc(nc1-c1ccccc1O)-c1cccnc1

InChI:

InChI=1/C13H9N3O2/c17-11-6-2-1-5-10(11)13-15-12(16-18-13)9-4-3-7-14-8-9/h1-8,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7645 kcal/mol

Physical Properties
Molecular Weight: 239.234 g/mol	logS: -4.41748	SlogP: 2.5042	Reactive groups: 0

Topological Properties
Globularity: 0.00167531	Sterimol/B1: 2.13544	Sterimol/B2: 2.20029	Sterimol/B3: 2.53009
Sterimol/B4: 5.78914	Sterimol/L: 15.2454

Surface and Volume Properties
Accessible surface: 448.695	Positive charged surface: 272.443	Negative charged surface: 176.251	Volume: 219.125
Hydrophobic surface: 342.171	Hydrophilic surface: 106.524

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.