MMsINC Database Search


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MMsINC code: MMs02131433

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O=C1N(CNc2nc(cc(c2)C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C16H15N3O2/c1-10-7-11(2)18-14(8-10)17-9-19-15(20)12-5-3-4-6-13(12)16(19)21/h3-8H,9H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1027 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.07146	SlogP: 2.36404	Reactive groups: 0

Topological Properties
Globularity: 0.13375	Sterimol/B1: 2.13553	Sterimol/B2: 3.18547	Sterimol/B3: 4.83429
Sterimol/B4: 6.96055	Sterimol/L: 14.7688

Surface and Volume Properties
Accessible surface: 512.25	Positive charged surface: 316.301	Negative charged surface: 195.949	Volume: 269.5
Hydrophobic surface: 398.708	Hydrophilic surface: 113.542

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.