MMsINC Database Search


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MMsINC code: MMs00081390

Type: Neutral
Formula: C₁₇H₁₆N₄O₃

SMILES:

Oc1cc(O)ccc1\C=N\NC(=O)Cn1c2c(nc1C)cccc2

InChI:

InChI=1/C17H16N4O3/c1-11-19-14-4-2-3-5-15(14)21(11)10-17(24)20-18-9-12-6-7-13(22)8-16(12)23/h2-9,22-23H,10H2,1H3,(H,20,24)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9244 kcal/mol

Physical Properties
Molecular Weight: 324.34 g/mol	logS: -3.14669	SlogP: 2.17262	Reactive groups: 0

Topological Properties
Globularity: 0.0805249	Sterimol/B1: 2.08302	Sterimol/B2: 2.51282	Sterimol/B3: 4.75613
Sterimol/B4: 7.7642	Sterimol/L: 17.3222

Surface and Volume Properties
Accessible surface: 586.27	Positive charged surface: 362.195	Negative charged surface: 224.074	Volume: 301.75
Hydrophobic surface: 408.118	Hydrophilic surface: 178.152

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00081391
ASINEX-ZINC00138921