MMsINC Database Search


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MMsINC code: MMs00363551

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O=C(Nc1ccccc1)N\N=C(/C)\c1ccc(cc1)C

InChI:

InChI=1/C16H17N3O/c1-12-8-10-14(11-9-12)13(2)18-19-16(20)17-15-6-4-3-5-7-15/h3-11H,1-2H3,(H2,17,19,20)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4733 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -4.21541	SlogP: 3.54072	Reactive groups: 0

Topological Properties
Globularity: 0.0196719	Sterimol/B1: 2.20256	Sterimol/B2: 2.44447	Sterimol/B3: 2.92884
Sterimol/B4: 7.26359	Sterimol/L: 16.9822

Surface and Volume Properties
Accessible surface: 534.22	Positive charged surface: 310.716	Negative charged surface: 223.504	Volume: 271
Hydrophobic surface: 462.953	Hydrophilic surface: 71.267

Pharmacophoric Properties
Hydrogen bond donors: 2	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.