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MMsINC code: MMs02206499

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O1C(=N\C(=C/Nc2ncccc2C)\C1=O)c1ccccc1

InChI:

InChI=1/C16H13N3O2/c1-11-6-5-9-17-14(11)18-10-13-16(20)21-15(19-13)12-7-3-2-4-8-12/h2-10H,1H3,(H,17,18)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6478 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -3.86025	SlogP: 2.64692	Reactive groups: 0

Topological Properties
Globularity: 0.00274431	Sterimol/B1: 2.10354	Sterimol/B2: 2.27732	Sterimol/B3: 2.512
Sterimol/B4: 8.02086	Sterimol/L: 16.8383

Surface and Volume Properties
Accessible surface: 527.252	Positive charged surface: 302.553	Negative charged surface: 224.7	Volume: 267.25
Hydrophobic surface: 423.975	Hydrophilic surface: 103.277

Pharmacophoric Properties
Hydrogen bond donors: 1	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.