MMsINC Database Search


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MMsINC code: MMs03087362

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

OC(c1ncccc1)(c1ncccc1)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.093 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -1.37604	SlogP: 2.4673	Reactive groups: 0

Topological Properties
Globularity: 0.340849	Sterimol/B1: 3.21107	Sterimol/B2: 4.15425	Sterimol/B3: 5.03587
Sterimol/B4: 7.25556	Sterimol/L: 11.216

Surface and Volume Properties
Accessible surface: 489.764	Positive charged surface: 328.051	Negative charged surface: 161.712	Volume: 256.875
Hydrophobic surface: 460.817	Hydrophilic surface: 28.947

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.