MMsINC Database Search


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MMsINC code: MMs02802806

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O(C)c1ccc(Nc2n3c(nc2CC)C=CC=C3)cc1

InChI:

InChI=1/C16H17N3O/c1-3-14-16(19-11-5-4-6-15(19)18-14)17-12-7-9-13(20-2)10-8-12/h4-11,17H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.791 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.11284	SlogP: 3.69517	Reactive groups: 0

Topological Properties
Globularity: 0.14989	Sterimol/B1: 2.53156	Sterimol/B2: 3.40636	Sterimol/B3: 4.11664
Sterimol/B4: 9.12497	Sterimol/L: 13.5294

Surface and Volume Properties
Accessible surface: 513.904	Positive charged surface: 345.168	Negative charged surface: 168.736	Volume: 270.625
Hydrophobic surface: 453.543	Hydrophilic surface: 60.361

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.