MMsINC Database Search


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MMsINC code: MMs00445892

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O=C(NC1CC1)C(NC(=O)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H19N3O2/c1-10(20)18-15(16(21)19-12-6-7-12)8-11-9-17-14-5-3-2-4-13(11)14/h2-5,9,12,15,17H,6-8H2,1H3,(H,18,20)(H,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3117 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -2.61469	SlogP: 1.49367	Reactive groups: 0

Topological Properties
Globularity: 0.0491576	Sterimol/B1: 2.18475	Sterimol/B2: 2.67388	Sterimol/B3: 3.40101
Sterimol/B4: 8.24499	Sterimol/L: 15.6411

Surface and Volume Properties
Accessible surface: 521.348	Positive charged surface: 329.694	Negative charged surface: 188.736	Volume: 281.75
Hydrophobic surface: 363.12	Hydrophilic surface: 158.228

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.