MMsINC Database Search


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MMsINC code: MMs03522947

Type: Neutral
Formula: C₂₁H₁₉N₅O₂

SMILES:

Oc1ccc(N=Nc2cc(C)c(N=Nc3ccc(NC(=O)C)cc3)cc2)cc1

InChI:

InChI=1/C21H19N5O2/c1-14-13-19(25-23-18-7-10-20(28)11-8-18)9-12-21(14)26-24-17-5-3-16(4-6-17)22-15(2)27/h3-13,28H,1-2H3,(H,22,27)/b25-23+,26-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.259 kcal/mol

Physical Properties
Molecular Weight: 373.416 g/mol	logS: -5.17845	SlogP: 6.48982	Reactive groups: 0

Topological Properties
Globularity: 0.00343739	Sterimol/B1: 2.19489	Sterimol/B2: 2.50379	Sterimol/B3: 2.68689
Sterimol/B4: 7.66602	Sterimol/L: 23.7668

Surface and Volume Properties
Accessible surface: 688.943	Positive charged surface: 392.367	Negative charged surface: 296.576	Volume: 361
Hydrophobic surface: 585.233	Hydrophilic surface: 103.71

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.