MMsINC Database Search


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MMsINC code: MMs03280178

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O(C(=O)c1ccccc1)C(n1nnc2c1cccc2)CC

InChI:

InChI=1/C16H15N3O2/c1-2-15(21-16(20)12-8-4-3-5-9-12)19-14-11-7-6-10-13(14)17-18-19/h3-11,15H,2H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5994 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.63645	SlogP: 3.2924	Reactive groups: 0

Topological Properties
Globularity: 0.108392	Sterimol/B1: 2.34757	Sterimol/B2: 2.96435	Sterimol/B3: 4.70692
Sterimol/B4: 7.10889	Sterimol/L: 15.7481

Surface and Volume Properties
Accessible surface: 529.147	Positive charged surface: 272.486	Negative charged surface: 256.661	Volume: 271
Hydrophobic surface: 430.907	Hydrophilic surface: 98.24

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.