MMsINC Database Search


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MMsINC code: MMs01702418

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

Oc1ccccc1N\N=C\1/c2c(N(C(C)C)C/1=O)cccc2

InChI:

InChI=1/C17H17N3O2/c1-11(2)20-14-9-5-3-7-12(14)16(17(20)22)19-18-13-8-4-6-10-15(13)21/h3-11,18,21H,1-2H3/b19-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3045 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.84312	SlogP: 2.9634	Reactive groups: 0

Topological Properties
Globularity: 0.0381377	Sterimol/B1: 2.24222	Sterimol/B2: 2.38442	Sterimol/B3: 4.86428
Sterimol/B4: 8.62482	Sterimol/L: 14.6718

Surface and Volume Properties
Accessible surface: 540.853	Positive charged surface: 322.43	Negative charged surface: 218.424	Volume: 287.125
Hydrophobic surface: 418.143	Hydrophilic surface: 122.71

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.