MMsINC Database Search


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MMsINC code: MMs01767286

Type: Neutral
Formula: C₁₂H₁₁N₅O₂

SMILES:

O=C1N(C)C(=O)Nc2nc3cc(N)c(cc3nc12)C

InChI:

InChI=1/C12H11N5O2/c1-5-3-7-8(4-6(5)13)15-10-9(14-7)11(18)17(2)12(19)16-10/h3-4H,13H2,1-2H3,(H,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1019 kcal/mol

Physical Properties
Molecular Weight: 257.253 g/mol	logS: -1.47664	SlogP: 1.13792	Reactive groups: 0

Topological Properties
Globularity: 0.00780487	Sterimol/B1: 2.51201	Sterimol/B2: 2.51761	Sterimol/B3: 2.53219
Sterimol/B4: 5.55165	Sterimol/L: 14.1593

Surface and Volume Properties
Accessible surface: 445.764	Positive charged surface: 296.786	Negative charged surface: 148.978	Volume: 224.5
Hydrophobic surface: 225.761	Hydrophilic surface: 220.003

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.