MMsINC Database Search


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MMsINC code: MMs00830749

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O(c1ccccc1)c1nc(nc(c1)C)NCc1ccccc1

InChI:

InChI=1/C18H17N3O/c1-14-12-17(22-16-10-6-3-7-11-16)21-18(20-14)19-13-15-8-4-2-5-9-15/h2-12H,13H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4381 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.8612	SlogP: 4.45582	Reactive groups: 0

Topological Properties
Globularity: 0.122788	Sterimol/B1: 2.11223	Sterimol/B2: 3.66671	Sterimol/B3: 3.71337
Sterimol/B4: 11.0561	Sterimol/L: 13.9551

Surface and Volume Properties
Accessible surface: 566.392	Positive charged surface: 346.896	Negative charged surface: 219.496	Volume: 295.25
Hydrophobic surface: 515.594	Hydrophilic surface: 50.798

Pharmacophoric Properties
Hydrogen bond donors: 1	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.