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MMsINC code: MMs00325353

Type: Neutral
Formula: C₁₅H₂₁N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(O)=O)NC1CCCCC1)C

InChI:

InChI=1/C15H21N5O4/c1-18-12-11(13(23)19(2)15(18)24)20(8-10(21)22)14(17-12)16-9-6-4-3-5-7-9/h9H,3-8H2,1-2H3,(H,16,17)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.9347 kcal/mol

Physical Properties
Molecular Weight: 335.364 g/mol	logS: -2.55351	SlogP: 1.6205	Reactive groups: 0

Topological Properties
Globularity: 0.0648595	Sterimol/B1: 2.26582	Sterimol/B2: 2.6275	Sterimol/B3: 4.07774
Sterimol/B4: 9.86753	Sterimol/L: 15.3154

Surface and Volume Properties
Accessible surface: 566.768	Positive charged surface: 440.69	Negative charged surface: 126.078	Volume: 304.625
Hydrophobic surface: 388.379	Hydrophilic surface: 178.389

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

MMs00325354
ASINEX-ZINC04317874