MMsINC Database Search


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MMsINC code: MMs00442382

Type: Neutral
Formula: C₁₇H₁₆N₄O₄

SMILES:

o1nc(nc1CNC(=O)c1ccncc1)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H16N4O4/c1-23-13-4-3-12(9-14(13)24-2)16-20-15(25-21-16)10-19-17(22)11-5-7-18-8-6-11/h3-9H,10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5539 kcal/mol

Physical Properties
Molecular Weight: 340.339 g/mol	logS: -3.94038	SlogP: 2.3452	Reactive groups: 0

Topological Properties
Globularity: 0.0729973	Sterimol/B1: 2.08974	Sterimol/B2: 4.16562	Sterimol/B3: 4.82234
Sterimol/B4: 7.37541	Sterimol/L: 18.8775

Surface and Volume Properties
Accessible surface: 617.265	Positive charged surface: 437.217	Negative charged surface: 180.048	Volume: 308.5
Hydrophobic surface: 480.078	Hydrophilic surface: 137.187

Pharmacophoric Properties
Hydrogen bond donors: 1	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.