MMsINC Database Search


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MMsINC code: MMs02652289

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CCC(=O)Nc1ccccc1

InChI:

InChI=1/C17H15N3O2/c21-16(19-13-6-2-1-3-7-13)10-11-20-12-18-15-9-5-4-8-14(15)17(20)22/h1-9,12H,10-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1053 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.86009	SlogP: 2.831	Reactive groups: 0

Topological Properties
Globularity: 0.0320052	Sterimol/B1: 3.01083	Sterimol/B2: 3.09705	Sterimol/B3: 3.67253
Sterimol/B4: 4.04371	Sterimol/L: 18.5576

Surface and Volume Properties
Accessible surface: 537.339	Positive charged surface: 324.572	Negative charged surface: 212.767	Volume: 282.625
Hydrophobic surface: 431.402	Hydrophilic surface: 105.937

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.