MMsINC Database Search


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MMsINC code: MMs02694501

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O=C(Nc1ccccc1)N\N=C\c1ccc(cc1C)C

InChI:

InChI=1/C16H17N3O/c1-12-8-9-14(13(2)10-12)11-17-19-16(20)18-15-6-4-3-5-7-15/h3-11H,1-2H3,(H2,18,19,20)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9574 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -4.38317	SlogP: 3.45904	Reactive groups: 0

Topological Properties
Globularity: 0.015964	Sterimol/B1: 2.51366	Sterimol/B2: 2.79983	Sterimol/B3: 2.83186
Sterimol/B4: 6.08866	Sterimol/L: 16.8893

Surface and Volume Properties
Accessible surface: 520.472	Positive charged surface: 315.169	Negative charged surface: 205.303	Volume: 271.5
Hydrophobic surface: 433.423	Hydrophilic surface: 87.049

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.