MMsINC Database Search


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MMsINC code: MMs00068024

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

O=C1NC(Nc2c1cccc2)c1ccncc1

InChI:

InChI=1/C13H11N3O/c17-13-10-3-1-2-4-11(10)15-12(16-13)9-5-7-14-8-6-9/h1-8,12,15H,(H,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2321 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -1.8668	SlogP: 2.0312	Reactive groups: 0

Topological Properties
Globularity: 0.264981	Sterimol/B1: 2.4656	Sterimol/B2: 4.39398	Sterimol/B3: 4.9612
Sterimol/B4: 5.11665	Sterimol/L: 11.0163

Surface and Volume Properties
Accessible surface: 417.061	Positive charged surface: 274.728	Negative charged surface: 142.332	Volume: 212.75
Hydrophobic surface: 314.725	Hydrophilic surface: 102.336

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.