MMsINC Database Search


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MMsINC code: MMs00852755

Type: Neutral
Formula: C₁₇H₁₆N₄O₃

SMILES:

o1nc(nc1CCC(=O)Nc1cccnc1)-c1ccc(OC)cc1

InChI:

InChI=1/C17H16N4O3/c1-23-14-6-4-12(5-7-14)17-20-16(24-21-17)9-8-15(22)19-13-3-2-10-18-11-13/h2-7,10-11H,8-9H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6606 kcal/mol

Physical Properties
Molecular Weight: 324.34 g/mol	logS: -3.88935	SlogP: 2.71147	Reactive groups: 0

Topological Properties
Globularity: 0.0292433	Sterimol/B1: 2.01082	Sterimol/B2: 3.53389	Sterimol/B3: 3.57447
Sterimol/B4: 6.30216	Sterimol/L: 21.1228

Surface and Volume Properties
Accessible surface: 601.12	Positive charged surface: 413.104	Negative charged surface: 188.016	Volume: 301.125
Hydrophobic surface: 484.302	Hydrophilic surface: 116.818

Pharmacophoric Properties
Hydrogen bond donors: 1	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.