MMsINC Database Search


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MMsINC code: MMs03232655

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O(C(n1nnc2c1cccc2)c1ccccc1)C(C)C

InChI:

InChI=1/C16H17N3O/c1-12(2)20-16(13-8-4-3-5-9-13)19-15-11-7-6-10-14(15)17-18-19/h3-12,16H,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.71 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.49636	SlogP: 3.4987	Reactive groups: 0

Topological Properties
Globularity: 0.183735	Sterimol/B1: 3.29946	Sterimol/B2: 4.28595	Sterimol/B3: 4.70218
Sterimol/B4: 7.07998	Sterimol/L: 13.0252

Surface and Volume Properties
Accessible surface: 505.503	Positive charged surface: 281.329	Negative charged surface: 224.174	Volume: 270
Hydrophobic surface: 409.602	Hydrophilic surface: 95.901

Pharmacophoric Properties
Hydrogen bond donors: 0	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.