MMsINC Database Search


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MMsINC code: MMs03449828

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

O=C1Nc2c(Nc3ncccc13)cccc2C

InChI:

InChI=1/C13H11N3O/c1-8-4-2-6-10-11(8)16-13(17)9-5-3-7-14-12(9)15-10/h2-7H,1H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2157 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -2.54328	SlogP: 2.69932	Reactive groups: 0

Topological Properties
Globularity: 0.104171	Sterimol/B1: 2.48788	Sterimol/B2: 2.71764	Sterimol/B3: 3.79304
Sterimol/B4: 6.36053	Sterimol/L: 11.729

Surface and Volume Properties
Accessible surface: 416.743	Positive charged surface: 258.398	Negative charged surface: 158.345	Volume: 212.625
Hydrophobic surface: 320.15	Hydrophilic surface: 96.593

Pharmacophoric Properties
Hydrogen bond donors: 2	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.