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MMsINC code: MMs01872154

Type: Neutral
Formula: C₁₇H₂₀N₆O₃

SMILES:

O(C)c1ccc(cc1)\C=N\Nc1nc2N(C)C(=O)N(C)C(=O)c2n1CC

InChI:

InChI=1/C17H20N6O3/c1-5-23-13-14(21(2)17(25)22(3)15(13)24)19-16(23)20-18-10-11-6-8-12(26-4)9-7-11/h6-10H,5H2,1-4H3,(H,19,20)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4743 kcal/mol

Physical Properties
Molecular Weight: 356.386 g/mol	logS: -3.28969	SlogP: 2.2658	Reactive groups: 0

Topological Properties
Globularity: 0.014914	Sterimol/B1: 2.03247	Sterimol/B2: 2.52684	Sterimol/B3: 3.53029
Sterimol/B4: 9.01421	Sterimol/L: 18.5047

Surface and Volume Properties
Accessible surface: 624.887	Positive charged surface: 471.139	Negative charged surface: 153.748	Volume: 331.25
Hydrophobic surface: 466.815	Hydrophilic surface: 158.072

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01872155
IBS-ZINC03893125