MMsINC Database Search


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MMsINC code: MMs01655391

Type: Neutral
Formula: C₁₂H₁₂N₄O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NC(=O)NC

InChI:

InChI=1/C12H12N4O3/c1-13-12(19)15-10(17)6-16-7-14-9-5-3-2-4-8(9)11(16)18/h2-5,7H,6H2,1H3,(H2,13,15,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5625 kcal/mol

Physical Properties
Molecular Weight: 260.253 g/mol	logS: -2.38284	SlogP: 0.2578	Reactive groups: 0

Topological Properties
Globularity: 0.0654687	Sterimol/B1: 2.45062	Sterimol/B2: 2.97667	Sterimol/B3: 4.51907
Sterimol/B4: 4.9498	Sterimol/L: 16.395

Surface and Volume Properties
Accessible surface: 476.356	Positive charged surface: 324.302	Negative charged surface: 152.054	Volume: 232.875
Hydrophobic surface: 304.95	Hydrophilic surface: 171.406

Pharmacophoric Properties
Hydrogen bond donors: 2	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.