MMsINC Database Search


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MMsINC code: MMs00566617

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

OC(\C=C\c1ccccc1)(Cn1ccnc1)c1ccncc1

InChI:

InChI=1/C18H17N3O/c22-18(14-21-13-12-20-15-21,17-7-10-19-11-8-17)9-6-16-4-2-1-3-5-16/h1-13,15,22H,14H2/b9-6+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2464 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -2.46405	SlogP: 3.4572	Reactive groups: 0

Topological Properties
Globularity: 0.13224	Sterimol/B1: 3.17504	Sterimol/B2: 4.79215	Sterimol/B3: 4.79639
Sterimol/B4: 5.05536	Sterimol/L: 15.671

Surface and Volume Properties
Accessible surface: 533.942	Positive charged surface: 357.083	Negative charged surface: 176.86	Volume: 289.25
Hydrophobic surface: 462.458	Hydrophilic surface: 71.484

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.