MMsINC Database Search


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MMsINC code: MMs00356401

Type: Neutral
Formula: C₁₅H₁₁N₃O

SMILES:

Oc1c2ncccc2c(N=Nc2ccccc2)cc1

InChI:

InChI=1/C15H11N3O/c19-14-9-8-13(12-7-4-10-16-15(12)14)18-17-11-5-2-1-3-6-11/h1-10,19H/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2679 kcal/mol

Physical Properties
Molecular Weight: 249.273 g/mol	logS: -3.50427	SlogP: 4.3558	Reactive groups: 0

Topological Properties
Globularity: 0.00169883	Sterimol/B1: 2.09832	Sterimol/B2: 2.2398	Sterimol/B3: 4.57972
Sterimol/B4: 5.4897	Sterimol/L: 14.3277

Surface and Volume Properties
Accessible surface: 477.72	Positive charged surface: 267.011	Negative charged surface: 205.174	Volume: 240.125
Hydrophobic surface: 409.988	Hydrophilic surface: 67.732

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.