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MMsINC code: MMs00287170

Type: Neutral
Formula: C₁₂H₁₆N₄O₄

SMILES:

O=C1NC(CC1)C(=O)NC(Cc1[nH]cnc1)C(OC)=O

InChI:

InChI=1/C12H16N4O4/c1-20-12(19)9(4-7-5-13-6-14-7)16-11(18)8-2-3-10(17)15-8/h5-6,8-9H,2-4H2,1H3,(H,13,14)(H,15,17)(H,16,18)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0664 kcal/mol

Physical Properties
Molecular Weight: 280.284 g/mol	logS: -1.16289	SlogP: -1.11143	Reactive groups: 0

Topological Properties
Globularity: 0.127442	Sterimol/B1: 2.06793	Sterimol/B2: 3.35472	Sterimol/B3: 3.52517
Sterimol/B4: 10.3801	Sterimol/L: 12.3276

Surface and Volume Properties
Accessible surface: 506.699	Positive charged surface: 384.691	Negative charged surface: 122.008	Volume: 250.875
Hydrophobic surface: 329.893	Hydrophilic surface: 176.806

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00287171
ASINEX-ZINC03155557