MMsINC Database Search


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MMsINC code: MMs03087370

Type: Neutral
Formula: C₁₃H₁₄N₄O₂

SMILES:

OCCNC(=O)c1ncc(nc1N)-c1ccccc1

InChI:

InChI=1/C13H14N4O2/c14-12-11(13(19)15-6-7-18)16-8-10(17-12)9-4-2-1-3-5-9/h1-5,8,18H,6-7H2,(H2,14,17)(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8932 kcal/mol

Physical Properties
Molecular Weight: 258.281 g/mol	logS: -1.39243	SlogP: 0.4479	Reactive groups: 0

Topological Properties
Globularity: 0.00870869	Sterimol/B1: 2.6157	Sterimol/B2: 2.68615	Sterimol/B3: 3.53971
Sterimol/B4: 5.7794	Sterimol/L: 16.4544

Surface and Volume Properties
Accessible surface: 497.285	Positive charged surface: 344.502	Negative charged surface: 146.969	Volume: 240.625
Hydrophobic surface: 311.12	Hydrophilic surface: 186.165

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.