MMsINC Database Search


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MMsINC code: MMs00334755

Type: Neutral
Formula: C₁₈H₁₇N₅O₂

SMILES:

O=C1N(c2cc(NC(=O)Cn3c4c(nc3)cccc4)ccc2N1C)C

InChI:

InChI=1/C18H17N5O2/c1-21-15-8-7-12(9-16(15)22(2)18(21)25)20-17(24)10-23-11-19-13-5-3-4-6-14(13)23/h3-9,11H,10H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6652 kcal/mol

Physical Properties
Molecular Weight: 335.367 g/mol	logS: -3.70471	SlogP: 2.9474	Reactive groups: 0

Topological Properties
Globularity: 0.0574057	Sterimol/B1: 3.54542	Sterimol/B2: 4.06325	Sterimol/B3: 4.83091
Sterimol/B4: 5.30137	Sterimol/L: 16.2418

Surface and Volume Properties
Accessible surface: 586.492	Positive charged surface: 411.748	Negative charged surface: 174.743	Volume: 315.375
Hydrophobic surface: 480.318	Hydrophilic surface: 106.174

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.