MMsINC Database Search


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MMsINC code: MMs02612633

Type: Neutral
Formula: C₁₆H₁₁N₃O

SMILES:

o1c2c(nc1-c1c[nH]nc1-c1ccccc1)cccc2

InChI:

InChI=1/C16H11N3O/c1-2-6-11(7-3-1)15-12(10-17-19-15)16-18-13-8-4-5-9-14(13)20-16/h1-10H,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0561 kcal/mol

Physical Properties
Molecular Weight: 261.284 g/mol	logS: -5.53177	SlogP: 3.8849	Reactive groups: 0

Topological Properties
Globularity: 0.0259872	Sterimol/B1: 2.53651	Sterimol/B2: 2.73727	Sterimol/B3: 2.7638
Sterimol/B4: 8.53572	Sterimol/L: 13.5589

Surface and Volume Properties
Accessible surface: 470.373	Positive charged surface: 256.105	Negative charged surface: 214.269	Volume: 247.5
Hydrophobic surface: 351.597	Hydrophilic surface: 118.776

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.