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MMsINC code: MMs01185871

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

OC(=O)c1cc2nc(n(c2cc1)CC1CC1)C(NC(=O)C)C

InChI:

InChI=1/C16H19N3O3/c1-9(17-10(2)20)15-18-13-7-12(16(21)22)5-6-14(13)19(15)8-11-3-4-11/h5-7,9,11H,3-4,8H2,1-2H3,(H,17,20)(H,21,22)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3263 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -2.60922	SlogP: 2.7035	Reactive groups: 0

Topological Properties
Globularity: 0.13396	Sterimol/B1: 2.23595	Sterimol/B2: 3.69816	Sterimol/B3: 6.2141
Sterimol/B4: 7.12174	Sterimol/L: 15.5027

Surface and Volume Properties
Accessible surface: 555.644	Positive charged surface: 344.297	Negative charged surface: 211.347	Volume: 289.75
Hydrophobic surface: 341.524	Hydrophilic surface: 214.12

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01185872
COMGENEX-ZINC06690467