MMsINC Database Search


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MMsINC code: MMs01894393

Type: Neutral
Formula: C₁₇H₂₀N₆O₂

SMILES:

O=C(Nc1ccc(N\C(=N/C(=O)C)\Nc2nc(cc(n2)C)C)cc1)C

InChI:

InChI=1/C17H20N6O2/c1-10-9-11(2)19-16(18-10)23-17(21-13(4)25)22-15-7-5-14(6-8-15)20-12(3)24/h5-9H,1-4H3,(H,20,24)(H2,18,19,21,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0138 kcal/mol

Physical Properties
Molecular Weight: 340.387 g/mol	logS: -4.08232	SlogP: 2.47834	Reactive groups: 0

Topological Properties
Globularity: 0.0149897	Sterimol/B1: 2.0771	Sterimol/B2: 2.6596	Sterimol/B3: 2.9134
Sterimol/B4: 9.94725	Sterimol/L: 18.1407

Surface and Volume Properties
Accessible surface: 609.784	Positive charged surface: 382.056	Negative charged surface: 227.729	Volume: 324.75
Hydrophobic surface: 469.022	Hydrophilic surface: 140.762

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.