MMsINC Database Search


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MMsINC code: MMs00346424

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O=C1N=C(C=C(N1CC(=O)NCc1ccccc1)C)C

InChI:

InChI=1/C15H17N3O2/c1-11-8-12(2)18(15(20)17-11)10-14(19)16-9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3814 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -2.8146	SlogP: 2.3695	Reactive groups: 0

Topological Properties
Globularity: 0.0404572	Sterimol/B1: 2.63989	Sterimol/B2: 3.47555	Sterimol/B3: 3.92443
Sterimol/B4: 5.178	Sterimol/L: 17.2409

Surface and Volume Properties
Accessible surface: 528.775	Positive charged surface: 314.615	Negative charged surface: 214.16	Volume: 266.625
Hydrophobic surface: 417.811	Hydrophilic surface: 110.964

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.