MMsINC Database Search


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MMsINC code: MMs00179734

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O(CC(O)Cn1c2c(nc1)cccc2)c1ccc(N)cc1

InChI:

InChI=1/C16H17N3O2/c17-12-5-7-14(8-6-12)21-10-13(20)9-19-11-18-15-3-1-2-4-16(15)19/h1-8,11,13,20H,9-10,17H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7457 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.06165	SlogP: 2.3248	Reactive groups: 0

Topological Properties
Globularity: 0.0539289	Sterimol/B1: 2.99174	Sterimol/B2: 3.60417	Sterimol/B3: 3.88364
Sterimol/B4: 6.38115	Sterimol/L: 17.4383

Surface and Volume Properties
Accessible surface: 538.095	Positive charged surface: 342.736	Negative charged surface: 195.36	Volume: 276.375
Hydrophobic surface: 403.704	Hydrophilic surface: 134.391

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.