MMsINC Database Search


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MMsINC code: MMs00505387

Type: Neutral
Formula: C₁₄H₉N₃O

SMILES:

o1c2c(nc1-c1[nH]c3c(n1)cccc3)cccc2

InChI:

InChI=1/C14H9N3O/c1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14/h1-8H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1471 kcal/mol

Physical Properties
Molecular Weight: 235.246 g/mol	logS: -5.37953	SlogP: 3.3711	Reactive groups: 0

Topological Properties
Globularity: 1.08161e-07	Sterimol/B1: 2.09711	Sterimol/B2: 2.09864	Sterimol/B3: 3.35303
Sterimol/B4: 4.61009	Sterimol/L: 15.2909

Surface and Volume Properties
Accessible surface: 457.658	Positive charged surface: 250.26	Negative charged surface: 207.398	Volume: 219.125
Hydrophobic surface: 363.32	Hydrophilic surface: 94.338

Pharmacophoric Properties
Hydrogen bond donors: 2	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.