MMsINC Database Search


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MMsINC code: MMs00617365

Type: Neutral
Formula: C₁₅H₂₁N₅O₄

SMILES:

O1C(CN(CC1C)C(=O)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O)C

InChI:

InChI=1/C15H21N5O4/c1-9-5-19(6-10(2)24-9)11(21)7-20-8-16-13-12(20)14(22)18(4)15(23)17(13)3/h8-10H,5-7H2,1-4H3/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4793 kcal/mol

Physical Properties
Molecular Weight: 335.364 g/mol	logS: -1.70081	SlogP: 0.4271	Reactive groups: 0

Topological Properties
Globularity: 0.121113	Sterimol/B1: 2.45063	Sterimol/B2: 4.49167	Sterimol/B3: 5.71854
Sterimol/B4: 5.88742	Sterimol/L: 15.2735

Surface and Volume Properties
Accessible surface: 555.325	Positive charged surface: 446.798	Negative charged surface: 108.528	Volume: 306.375
Hydrophobic surface: 403.491	Hydrophilic surface: 151.834

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.