MMsINC Database Search


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MMsINC code: MMs00132639

Type: Neutral
Formula: C₁₇H₁₇N₅O₂

SMILES:

O=C(Nc1cc(NC(=O)C)ccc1)CCn1nnc2c1cccc2

InChI:

InChI=1/C17H17N5O2/c1-12(23)18-13-5-4-6-14(11-13)19-17(24)9-10-22-16-8-3-2-7-15(16)20-21-22/h2-8,11H,9-10H2,1H3,(H,18,23)(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.239 kcal/mol

Physical Properties
Molecular Weight: 323.356 g/mol	logS: -3.13847	SlogP: 2.6849	Reactive groups: 0

Topological Properties
Globularity: 0.0369937	Sterimol/B1: 2.56393	Sterimol/B2: 2.96597	Sterimol/B3: 4.52407
Sterimol/B4: 5.81096	Sterimol/L: 19.8579

Surface and Volume Properties
Accessible surface: 595.585	Positive charged surface: 339.94	Negative charged surface: 255.645	Volume: 304.5
Hydrophobic surface: 440.5	Hydrophilic surface: 155.085

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.