MMsINC Database Search


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MMsINC code: MMs00352691

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(N\N=C(/C=C/C=C/c1ccccc1)\C)c1cccnc1

InChI:

InChI=1/C18H17N3O/c1-15(8-5-6-11-16-9-3-2-4-10-16)20-21-18(22)17-12-7-13-19-14-17/h2-14H,1H3,(H,21,22)/b8-5+,11-6+,20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.964 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.22471	SlogP: 3.4569	Reactive groups: 0

Topological Properties
Globularity: 0.00156156	Sterimol/B1: 2.10125	Sterimol/B2: 2.25244	Sterimol/B3: 2.51202
Sterimol/B4: 7.2903	Sterimol/L: 20.4795

Surface and Volume Properties
Accessible surface: 584.777	Positive charged surface: 333.935	Negative charged surface: 250.843	Volume: 299.25
Hydrophobic surface: 511.271	Hydrophilic surface: 73.506

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.