MMsINC Database Search


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MMsINC code: MMs00275344

Type: Neutral
Formula: C₁₇H₂₁N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)C(C)C)N(Cc1ccccc1)C)C

InChI:

InChI=1/C17H21N5O2/c1-11(2)22-13-14(21(4)17(24)19-15(13)23)18-16(22)20(3)10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0661 kcal/mol

Physical Properties
Molecular Weight: 327.388 g/mol	logS: -3.74579	SlogP: 2.7619	Reactive groups: 0

Topological Properties
Globularity: 0.0895826	Sterimol/B1: 2.33001	Sterimol/B2: 2.52099	Sterimol/B3: 4.93036
Sterimol/B4: 8.13789	Sterimol/L: 15.9196

Surface and Volume Properties
Accessible surface: 556.371	Positive charged surface: 390.149	Negative charged surface: 166.222	Volume: 313
Hydrophobic surface: 397.497	Hydrophilic surface: 158.874

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.