MMsINC Database Search


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MMsINC code: MMs00584429

Type: Neutral
Formula: C₁₄H₁₁N₃O

SMILES:

Oc1ccccc1\C=N\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C14H11N3O/c18-13-8-4-1-5-10(13)9-15-14-16-11-6-2-3-7-12(11)17-14/h1-9,18H,(H,16,17)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9616 kcal/mol

Physical Properties
Molecular Weight: 237.262 g/mol	logS: -3.96911	SlogP: 3.0191	Reactive groups: 0

Topological Properties
Globularity: 0.00147684	Sterimol/B1: 2.14375	Sterimol/B2: 2.17368	Sterimol/B3: 2.81211
Sterimol/B4: 5.07486	Sterimol/L: 15.9392

Surface and Volume Properties
Accessible surface: 470.073	Positive charged surface: 283.309	Negative charged surface: 186.764	Volume: 226.875
Hydrophobic surface: 354.826	Hydrophilic surface: 115.247

Pharmacophoric Properties
Hydrogen bond donors: 3	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.