MMsINC Database Search


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MMsINC code: MMs01753390

Type: Neutral
Formula: C₁₇H₁₆N₄O₃

SMILES:

O(C)c1cc(OC)ccc1\C=N\NC(=O)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C17H16N4O3/c1-23-13-5-3-12(16(8-13)24-2)9-20-21-17(22)11-4-6-14-15(7-11)19-10-18-14/h3-10H,1-2H3,(H,18,19)(H,21,22)/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.381 kcal/mol

Physical Properties
Molecular Weight: 324.34 g/mol	logS: -4.05861	SlogP: 2.344	Reactive groups: 0

Topological Properties
Globularity: 0.00319195	Sterimol/B1: 2.37472	Sterimol/B2: 2.37751	Sterimol/B3: 3.82768
Sterimol/B4: 5.67721	Sterimol/L: 20.5852

Surface and Volume Properties
Accessible surface: 587.547	Positive charged surface: 426.732	Negative charged surface: 160.814	Volume: 302.875
Hydrophobic surface: 454.525	Hydrophilic surface: 133.022

Pharmacophoric Properties
Hydrogen bond donors: 3	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.