MMsINC Database Search


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MMsINC code: MMs00434425

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O(C)c1c2nc(cc(N\N=C\c3ccccc3)c2ccc1)C

InChI:

InChI=1/C18H17N3O/c1-13-11-16(21-19-12-14-7-4-3-5-8-14)15-9-6-10-17(22-2)18(15)20-13/h3-12H,1-2H3,(H,20,21)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.628 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -3.95922	SlogP: 3.99782	Reactive groups: 0

Topological Properties
Globularity: 0.00424388	Sterimol/B1: 1.969	Sterimol/B2: 2.3718	Sterimol/B3: 2.51191
Sterimol/B4: 8.58802	Sterimol/L: 18.1544

Surface and Volume Properties
Accessible surface: 564.93	Positive charged surface: 359.45	Negative charged surface: 199.888	Volume: 294.25
Hydrophobic surface: 507.088	Hydrophilic surface: 57.842

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.