MMsINC Database Search


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MMsINC code: MMs00101632

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=C1NN=C(c2c1cccc2)CC(=O)NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.062 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -4.01384	SlogP: 2.107	Reactive groups: 0

Topological Properties
Globularity: 0.0387815	Sterimol/B1: 3.6172	Sterimol/B2: 3.61785	Sterimol/B3: 3.99019
Sterimol/B4: 5.67618	Sterimol/L: 17.0866

Surface and Volume Properties
Accessible surface: 546.839	Positive charged surface: 323.702	Negative charged surface: 223.137	Volume: 279
Hydrophobic surface: 402.377	Hydrophilic surface: 144.462

Pharmacophoric Properties
Hydrogen bond donors: 2	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.