MMsINC Database Search


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MMsINC code: MMs00849604

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

OCc1[nH]c2c(n1)cc(cc2)Cc1cc2nc([nH]c2cc1)CO

InChI:

InChI=1/C17H16N4O2/c22-8-16-18-12-3-1-10(6-14(12)20-16)5-11-2-4-13-15(7-11)21-17(9-23)19-13/h1-4,6-7,22-23H,5,8-9H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.905 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -3.54634	SlogP: 2.54737	Reactive groups: 0

Topological Properties
Globularity: 0.102797	Sterimol/B1: 2.82633	Sterimol/B2: 3.38097	Sterimol/B3: 5.21402
Sterimol/B4: 6.10281	Sterimol/L: 17.7733

Surface and Volume Properties
Accessible surface: 557.234	Positive charged surface: 385.828	Negative charged surface: 171.406	Volume: 289.375
Hydrophobic surface: 345.157	Hydrophilic surface: 212.077

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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.