MMsINC Database Search


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MMsINC code: MMs00608871

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C(NCc1cccnc1)c1cc(ncc1)C(C)(C)C

InChI:

InChI=1/C16H19N3O/c1-16(2,3)14-9-13(6-8-18-14)15(20)19-11-12-5-4-7-17-10-12/h4-10H,11H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9752 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -1.70133	SlogP: 2.9705	Reactive groups: 0

Topological Properties
Globularity: 0.0579552	Sterimol/B1: 2.16396	Sterimol/B2: 3.39053	Sterimol/B3: 5.17107
Sterimol/B4: 5.26499	Sterimol/L: 16.7976

Surface and Volume Properties
Accessible surface: 537.435	Positive charged surface: 380.693	Negative charged surface: 156.742	Volume: 278
Hydrophobic surface: 415.11	Hydrophilic surface: 122.325

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.