MMsINC Database Search


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MMsINC code: MMs00445800

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C1NN=C(C(Nc2ccccc2)=C1)c1ccccc1

InChI:

InChI=1/C16H13N3O/c20-15-11-14(17-13-9-5-2-6-10-13)16(19-18-15)12-7-3-1-4-8-12/h1-11H,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.212 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -4.38006	SlogP: 2.5165	Reactive groups: 0

Topological Properties
Globularity: 0.260983	Sterimol/B1: 2.59525	Sterimol/B2: 3.16797	Sterimol/B3: 4.99186
Sterimol/B4: 7.11372	Sterimol/L: 12.0756

Surface and Volume Properties
Accessible surface: 462.209	Positive charged surface: 271.181	Negative charged surface: 191.028	Volume: 253.25
Hydrophobic surface: 344.375	Hydrophilic surface: 117.834

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.