MMsINC Database Search


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MMsINC code: MMs03239806

Type: Neutral
Formula: C₁₁H₉N₃O

SMILES:

O=C1N(c2c(-c3[nH]ncc13)cccc2)C

InChI:

InChI=1/C11H9N3O/c1-14-9-5-3-2-4-7(9)10-8(11(14)15)6-12-13-10/h2-6H,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8448 kcal/mol

Physical Properties
Molecular Weight: 199.213 g/mol	logS: -2.4346	SlogP: 1.6667	Reactive groups: 0

Topological Properties
Globularity: 0.0134477	Sterimol/B1: 2.09946	Sterimol/B2: 2.24302	Sterimol/B3: 2.51316
Sterimol/B4: 7.31733	Sterimol/L: 11.1595

Surface and Volume Properties
Accessible surface: 369.572	Positive charged surface: 235.689	Negative charged surface: 133.883	Volume: 183.25
Hydrophobic surface: 267.749	Hydrophilic surface: 101.823

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.