MMsINC Database Search


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MMsINC code: MMs00405145

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(Nc1c2c(nccc2)ccc1)c1cc(N)ccc1

InChI:

InChI=1/C16H13N3O/c17-12-5-1-4-11(10-12)16(20)19-15-8-2-7-14-13(15)6-3-9-18-14/h1-10H,17H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2838 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -3.66429	SlogP: 3.0693	Reactive groups: 0

Topological Properties
Globularity: 0.0197597	Sterimol/B1: 2.097	Sterimol/B2: 3.05489	Sterimol/B3: 3.22542
Sterimol/B4: 6.89909	Sterimol/L: 15.0786

Surface and Volume Properties
Accessible surface: 480.972	Positive charged surface: 284.556	Negative charged surface: 192.06	Volume: 252.75
Hydrophobic surface: 367.623	Hydrophilic surface: 113.349

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.