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MMsINC code: MMs01898834

Type: Neutral
Formula: C₁₇H₁₅N₅O₃

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/NC(=O)CNC(=O)c1cccnc1)C

InChI:

InChI=1/C17H15N5O3/c1-22-13-7-3-2-6-12(13)15(17(22)25)21-20-14(23)10-19-16(24)11-5-4-8-18-9-11/h2-9H,10H2,1H3,(H,19,24)(H,20,23)/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.619 kcal/mol

Physical Properties
Molecular Weight: 337.339 g/mol	logS: -2.99632	SlogP: 0.3083	Reactive groups: 0

Topological Properties
Globularity: 0.00290172	Sterimol/B1: 2.2882	Sterimol/B2: 2.37537	Sterimol/B3: 2.5131
Sterimol/B4: 7.79254	Sterimol/L: 19.6113

Surface and Volume Properties
Accessible surface: 596.918	Positive charged surface: 387.397	Negative charged surface: 209.521	Volume: 307.75
Hydrophobic surface: 431.591	Hydrophilic surface: 165.327

Pharmacophoric Properties
Hydrogen bond donors: 2	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.