MMsINC Database Search


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MMsINC code: MMs02220908

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1c2c(cccc2)cnc1N)C

InChI:

InChI=1/C17H15N3O/c1-11(21)20-14-8-6-12(7-9-14)16-15-5-3-2-4-13(15)10-19-17(16)18/h2-10H,1H3,(H2,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5089 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.67259	SlogP: 3.4424	Reactive groups: 0

Topological Properties
Globularity: 0.0557136	Sterimol/B1: 3.0203	Sterimol/B2: 4.00988	Sterimol/B3: 4.38925
Sterimol/B4: 6.01647	Sterimol/L: 15.6333

Surface and Volume Properties
Accessible surface: 507.611	Positive charged surface: 318.878	Negative charged surface: 177.806	Volume: 268.625
Hydrophobic surface: 383.049	Hydrophilic surface: 124.562

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.