MMsINC Database Search


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MMsINC code: MMs02694376

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

O=C(Nc1ccccc1)CCC(=O)n1nc(cc1)C

InChI:

InChI=1/C14H15N3O2/c1-11-9-10-17(16-11)14(19)8-7-13(18)15-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3956 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -2.1759	SlogP: 2.25062	Reactive groups: 0

Topological Properties
Globularity: 0.0166978	Sterimol/B1: 2.17106	Sterimol/B2: 2.43037	Sterimol/B3: 2.99079
Sterimol/B4: 6.3729	Sterimol/L: 16.6777

Surface and Volume Properties
Accessible surface: 514.809	Positive charged surface: 310.29	Negative charged surface: 204.519	Volume: 251
Hydrophobic surface: 408.52	Hydrophilic surface: 106.289

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.