MMsINC Database Search


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MMsINC code: MMs00128862

Type: Neutral
Formula: C₁₇H₁₅N₅O₂

SMILES:

O=C(C)c1cc(NC(=O)Cn2nc(nn2)-c2ccccc2)ccc1

InChI:

InChI=1/C17H15N5O2/c1-12(23)14-8-5-9-15(10-14)18-16(24)11-22-20-17(19-21-22)13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H,18,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4884 kcal/mol

Physical Properties
Molecular Weight: 321.34 g/mol	logS: -4.22383	SlogP: 2.4478	Reactive groups: 0

Topological Properties
Globularity: 0.0705558	Sterimol/B1: 2.4718	Sterimol/B2: 4.14234	Sterimol/B3: 4.4076
Sterimol/B4: 7.44145	Sterimol/L: 17.2268

Surface and Volume Properties
Accessible surface: 589.958	Positive charged surface: 321.067	Negative charged surface: 268.891	Volume: 299.75
Hydrophobic surface: 445.396	Hydrophilic surface: 144.562

Pharmacophoric Properties
Hydrogen bond donors: 1	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.