MMsINC Database Search


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MMsINC code: MMs03430654

Type: Neutral
Formula: C₁₃H₁₄N₄O₂

SMILES:

O(C)c1cc2-c3c(nc(nc3N)N)Cc2cc1OC

InChI:

InChI=1/C13H14N4O2/c1-18-9-4-6-3-8-11(7(6)5-10(9)19-2)12(14)17-13(15)16-8/h4-5H,3H2,1-2H3,(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4928 kcal/mol

Physical Properties
Molecular Weight: 258.281 g/mol	logS: -3.47999	SlogP: 1.22937	Reactive groups: 0

Topological Properties
Globularity: 0.0145949	Sterimol/B1: 2.24896	Sterimol/B2: 2.37367	Sterimol/B3: 2.3834
Sterimol/B4: 7.49137	Sterimol/L: 14.4822

Surface and Volume Properties
Accessible surface: 476.835	Positive charged surface: 373.555	Negative charged surface: 91.3479	Volume: 236.75
Hydrophobic surface: 289.181	Hydrophilic surface: 187.654

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.