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MMsINC code: MMs03397736

Type: Neutral
Formula: C₁₇H₁₅N₅O₂

SMILES:

O=C(Nc1ccccc1C)c1nc[nH]c1C(=O)Nc1ncccc1

InChI:

InChI=1/C17H15N5O2/c1-11-6-2-3-7-12(11)21-16(23)14-15(20-10-19-14)17(24)22-13-8-4-5-9-18-13/h2-10H,1H3,(H,19,20)(H,21,23)(H,18,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6764 kcal/mol

Physical Properties
Molecular Weight: 321.34 g/mol	logS: -3.44851	SlogP: 2.61772	Reactive groups: 0

Topological Properties
Globularity: 0.0170975	Sterimol/B1: 2.25714	Sterimol/B2: 3.72163	Sterimol/B3: 5.49759
Sterimol/B4: 6.05778	Sterimol/L: 16.8441

Surface and Volume Properties
Accessible surface: 571.189	Positive charged surface: 380.669	Negative charged surface: 190.52	Volume: 297
Hydrophobic surface: 458.473	Hydrophilic surface: 112.716

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.