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MMsINC code: MMs01894761

Type: Neutral
Formula: C₁₃H₁₀N₄O₃

SMILES:

O=C\1N(C)C(=O)NC(=O)/C/1=C\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C13H10N4O3/c1-17-12(19)7(11(18)16-13(17)20)6-10-14-8-4-2-3-5-9(8)15-10/h2-6H,1H3,(H,14,15)(H,16,18,20)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6783 kcal/mol

Physical Properties
Molecular Weight: 270.248 g/mol	logS: -2.95663	SlogP: 0.6545	Reactive groups: 0

Topological Properties
Globularity: 0.048896	Sterimol/B1: 2.07448	Sterimol/B2: 2.40316	Sterimol/B3: 3.82544
Sterimol/B4: 7.05063	Sterimol/L: 14.2155

Surface and Volume Properties
Accessible surface: 458.699	Positive charged surface: 285.912	Negative charged surface: 172.786	Volume: 233.25
Hydrophobic surface: 285.206	Hydrophilic surface: 173.493

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: no related molecules available.