MMsINC Database Search


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MMsINC code: MMs03481147

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O(CC)c1ccc(cc1)\C=N/c1cc2[nH]c(nc2cc1)C

InChI:

InChI=1/C17H17N3O/c1-3-21-15-7-4-13(5-8-15)11-18-14-6-9-16-17(10-14)20-12(2)19-16/h4-11H,3H2,1-2H3,(H,19,20)/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.753 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -4.0992	SlogP: 4.02062	Reactive groups: 0

Topological Properties
Globularity: 0.0880207	Sterimol/B1: 2.44043	Sterimol/B2: 3.28581	Sterimol/B3: 4.27446
Sterimol/B4: 9.47719	Sterimol/L: 13.7598

Surface and Volume Properties
Accessible surface: 536.549	Positive charged surface: 359.508	Negative charged surface: 177.041	Volume: 278.375
Hydrophobic surface: 426.675	Hydrophilic surface: 109.874

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.