MMsINC Database Search


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MMsINC code: MMs03429578

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O=C1NC(C)=C(C=C1NCc1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C17H19N3O/c1-3-12-8-16(17(21)20-11(12)2)19-10-13-9-18-15-7-5-4-6-14(13)15/h4-9,18-19H,3,10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8183 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.41896	SlogP: 3.2216	Reactive groups: 0

Topological Properties
Globularity: 0.0752975	Sterimol/B1: 2.1378	Sterimol/B2: 3.25486	Sterimol/B3: 3.94669
Sterimol/B4: 6.56431	Sterimol/L: 15.3463

Surface and Volume Properties
Accessible surface: 538.92	Positive charged surface: 335.096	Negative charged surface: 199.007	Volume: 281.625
Hydrophobic surface: 394.848	Hydrophilic surface: 144.072

Pharmacophoric Properties
Hydrogen bond donors: 3	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.