MMsINC Database Search


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MMsINC code: MMs01734158

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(Nc1ccccc1)c1n[nH]c(c1)-c1ccccc1

InChI:

InChI=1/C16H13N3O/c20-16(17-13-9-5-2-6-10-13)15-11-14(18-19-15)12-7-3-1-4-8-12/h1-11H,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8242 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -4.33901	SlogP: 3.329	Reactive groups: 0

Topological Properties
Globularity: 0.00812044	Sterimol/B1: 2.48074	Sterimol/B2: 2.79665	Sterimol/B3: 3.49902
Sterimol/B4: 4.32902	Sterimol/L: 17.73

Surface and Volume Properties
Accessible surface: 514.585	Positive charged surface: 268.003	Negative charged surface: 246.583	Volume: 257
Hydrophobic surface: 406.079	Hydrophilic surface: 108.506

Pharmacophoric Properties
Hydrogen bond donors: 3	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.