MMsINC Database Search


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MMsINC code: MMs01026901

Type: Neutral
Formula: C₁₉H₁₇N₅O₄

SMILES:

o1cccc1CNC(=O)CN1N=Cn2nc(cc2C1=O)-c1ccc(OC)cc1

InChI:

InChI=1/C19H17N5O4/c1-27-14-6-4-13(5-7-14)16-9-17-19(26)23(21-12-24(17)22-16)11-18(25)20-10-15-3-2-8-28-15/h2-9,12H,10-11H2,1H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4203 kcal/mol

Physical Properties
Molecular Weight: 379.376 g/mol	logS: -4.68471	SlogP: 1.9817	Reactive groups: 0

Topological Properties
Globularity: 0.0187298	Sterimol/B1: 2.39962	Sterimol/B2: 3.13149	Sterimol/B3: 3.72017
Sterimol/B4: 6.9793	Sterimol/L: 23.1069

Surface and Volume Properties
Accessible surface: 663.692	Positive charged surface: 400.33	Negative charged surface: 263.361	Volume: 344.125
Hydrophobic surface: 480.094	Hydrophilic surface: 183.598

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.