MMsINC Database Search


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MMsINC code: MMs03218363

Type: Neutral
Formula: C₁₁H₇N₃O

SMILES:

O=Nn1c2c(c3c1cncc3)cccc2

InChI:

InChI=1/C11H7N3O/c15-13-14-10-4-2-1-3-8(10)9-5-6-12-7-11(9)14/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0177 kcal/mol

Physical Properties
Molecular Weight: 197.197 g/mol	logS: -2.69667	SlogP: 2.719	Reactive groups: 0

Topological Properties
Globularity: 1.03612e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09868	Sterimol/B3: 3.00929
Sterimol/B4: 6.30891	Sterimol/L: 11.209

Surface and Volume Properties
Accessible surface: 371.858	Positive charged surface: 177.974	Negative charged surface: 183.028	Volume: 178.25
Hydrophobic surface: 355.497	Hydrophilic surface: 16.361

Pharmacophoric Properties
Hydrogen bond donors: 0	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.