MMsINC Database Search


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MMsINC code: MMs01898064

Type: Neutral
Formula: C₁₂H₈N₄O₃

SMILES:

O=C1NC(=O)NC(=O)C1=Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C12H8N4O3/c17-10-6(11(18)16-12(19)15-10)5-9-13-7-3-1-2-4-8(7)14-9/h1-5H,(H,13,14)(H2,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.51464 kcal/mol

Physical Properties
Molecular Weight: 256.221 g/mol	logS: -3.06262	SlogP: 0.3123	Reactive groups: 0

Topological Properties
Globularity: 0.0387671	Sterimol/B1: 2.38852	Sterimol/B2: 3.27323	Sterimol/B3: 3.63603
Sterimol/B4: 4.0072	Sterimol/L: 14.0915

Surface and Volume Properties
Accessible surface: 435.222	Positive charged surface: 245.722	Negative charged surface: 189.499	Volume: 213.875
Hydrophobic surface: 212.68	Hydrophilic surface: 222.542

Pharmacophoric Properties
Hydrogen bond donors: 4	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.