MMsINC Database Search


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MMsINC code: MMs01073984

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

Oc1ccccc1C(=O)N\N=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H13N3O2/c20-15-8-4-2-6-13(15)16(21)19-18-10-11-9-17-14-7-3-1-5-12(11)14/h1-10,17,20H,(H,19,21)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8203 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -3.4661	SlogP: 2.6374	Reactive groups: 0

Topological Properties
Globularity: 0.00110025	Sterimol/B1: 2.12149	Sterimol/B2: 2.20198	Sterimol/B3: 2.51872
Sterimol/B4: 7.14047	Sterimol/L: 16.7938

Surface and Volume Properties
Accessible surface: 518.729	Positive charged surface: 288.248	Negative charged surface: 224.638	Volume: 264.25
Hydrophobic surface: 361.176	Hydrophilic surface: 157.553

Pharmacophoric Properties
Hydrogen bond donors: 3	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.