MMsINC Database Search


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MMsINC code: MMs00065603

Type: Neutral
Formula: C₁₇H₁₁N₃O

SMILES:

O=C(n1nnc2c1cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H11N3O/c21-17(20-16-11-4-3-10-15(16)18-19-20)14-9-5-7-12-6-1-2-8-13(12)14/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.398 kcal/mol

Physical Properties
Molecular Weight: 273.295 g/mol	logS: -5.08376	SlogP: 3.273	Reactive groups: 0

Topological Properties
Globularity: 0.000639476	Sterimol/B1: 2.10883	Sterimol/B2: 2.2672	Sterimol/B3: 3.27379
Sterimol/B4: 6.70123	Sterimol/L: 15.1158

Surface and Volume Properties
Accessible surface: 481.459	Positive charged surface: 222.339	Negative charged surface: 248.048	Volume: 255
Hydrophobic surface: 411.093	Hydrophilic surface: 70.366

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.