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MMsINC code: MMs03145465

Type: Neutral
Formula: C₁₅H₁₆N₄O₄

SMILES:

O=C1NCCN1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C15H16N4O4/c20-13(21)12(18-15(23)19-6-5-16-14(19)22)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7H2,(H,16,22)(H,18,23)(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0601 kcal/mol

Physical Properties
Molecular Weight: 316.317 g/mol	logS: -1.99082	SlogP: 0.89837	Reactive groups: 0

Topological Properties
Globularity: 0.175448	Sterimol/B1: 2.15487	Sterimol/B2: 3.3832	Sterimol/B3: 5.31668
Sterimol/B4: 9.53036	Sterimol/L: 12.1304

Surface and Volume Properties
Accessible surface: 513.034	Positive charged surface: 321.528	Negative charged surface: 188.709	Volume: 279.5
Hydrophobic surface: 276.066	Hydrophilic surface: 236.968

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03145466
PUBCHEM-ZINC04647672