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MMsINC code: MMs00328984

Type: Neutral
Formula: C₁₀H₁₀N₄O₂

SMILES:

OC(=O)C(n1nnnc1C)c1ccccc1

InChI:

InChI=1/C10H10N4O2/c1-7-11-12-13-14(7)9(10(15)16)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.873 kcal/mol

Physical Properties
Molecular Weight: 218.216 g/mol	logS: -0.9855	SlogP: 0.75102	Reactive groups: 0

Topological Properties
Globularity: 0.293046	Sterimol/B1: 2.47914	Sterimol/B2: 3.48913	Sterimol/B3: 4.71712
Sterimol/B4: 5.87575	Sterimol/L: 11.5699

Surface and Volume Properties
Accessible surface: 406.345	Positive charged surface: 198.739	Negative charged surface: 172.932	Volume: 195.125
Hydrophobic surface: 288.908	Hydrophilic surface: 117.437

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00328985
ASINEX-ZINC04384326