MMsINC Database Search


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MMsINC code: MMs01004646

Type: Neutral
Formula: C₁₇H₁₇N₅O₃

SMILES:

O=C1N(CC=C)C(=O)Nc2nc3cc(NC(=O)CC)c(cc3nc12)C

InChI:

InChI=1/C17H17N5O3/c1-4-6-22-16(24)14-15(21-17(22)25)20-12-8-10(18-13(23)5-2)9(3)7-11(12)19-14/h4,7-8H,1,5-6H2,2-3H3,(H,18,23)(H,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.738 kcal/mol

Physical Properties
Molecular Weight: 339.355 g/mol	logS: -2.66321	SlogP: 2.46042	Reactive groups: 0

Topological Properties
Globularity: 0.0267839	Sterimol/B1: 2.22096	Sterimol/B2: 3.22683	Sterimol/B3: 3.23274
Sterimol/B4: 7.76089	Sterimol/L: 18.2048

Surface and Volume Properties
Accessible surface: 589.905	Positive charged surface: 373.411	Negative charged surface: 216.493	Volume: 306.25
Hydrophobic surface: 320.379	Hydrophilic surface: 269.526

Pharmacophoric Properties
Hydrogen bond donors: 2	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.