MMsINC Database Search


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MMsINC code: MMs00083722

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=C1NN=C(c2c1cccc2)c1ccc(cc1)C(=O)N(C)C

InChI:

InChI=1/C17H15N3O2/c1-20(2)17(22)12-9-7-11(8-10-12)15-13-5-3-4-6-14(13)16(21)19-18-15/h3-10H,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.141 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.99949	SlogP: 1.8842	Reactive groups: 0

Topological Properties
Globularity: 0.0481571	Sterimol/B1: 3.5182	Sterimol/B2: 3.69382	Sterimol/B3: 4.21326
Sterimol/B4: 5.44408	Sterimol/L: 15.7482

Surface and Volume Properties
Accessible surface: 514.76	Positive charged surface: 325.095	Negative charged surface: 189.665	Volume: 275.875
Hydrophobic surface: 378.986	Hydrophilic surface: 135.774

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.