MMsINC Database Search


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MMsINC code: MMs00101527

Type: Neutral
Formula: C₁₃H₁₁N₃O₂

SMILES:

Oc1ccccc1C(=O)N\N=C\c1cccnc1

InChI:

InChI=1/C13H11N3O2/c17-12-6-2-1-5-11(12)13(18)16-15-9-10-4-3-7-14-8-10/h1-9,17H,(H,16,18)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8815 kcal/mol

Physical Properties
Molecular Weight: 241.25 g/mol	logS: -1.91806	SlogP: 1.5511	Reactive groups: 0

Topological Properties
Globularity: 0.00127656	Sterimol/B1: 2.13168	Sterimol/B2: 2.20591	Sterimol/B3: 2.54211
Sterimol/B4: 5.83175	Sterimol/L: 16.2943

Surface and Volume Properties
Accessible surface: 472.249	Positive charged surface: 299.647	Negative charged surface: 172.603	Volume: 226.375
Hydrophobic surface: 345.444	Hydrophilic surface: 126.805

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.