MMsINC Database Search


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MMsINC code: MMs02815560

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1cccnc1)N(C)C

InChI:

InChI=1/C14H15N3O/c1-17(2)14(18)16-13-7-5-11(6-8-13)12-4-3-9-15-10-12/h3-10H,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2822 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -2.49044	SlogP: 2.8421	Reactive groups: 0

Topological Properties
Globularity: 0.0160459	Sterimol/B1: 2.42893	Sterimol/B2: 2.52437	Sterimol/B3: 3.6148
Sterimol/B4: 5.43286	Sterimol/L: 16.2696

Surface and Volume Properties
Accessible surface: 471.289	Positive charged surface: 336.179	Negative charged surface: 125.641	Volume: 243.125
Hydrophobic surface: 419.343	Hydrophilic surface: 51.946

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.