MMsINC Database Search


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MMsINC code: MMs03765904

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

Oc1ccc(cc1)C(=O)N\N=C(/C)\c1ncccc1

InChI:

InChI=1/C14H13N3O2/c1-10(13-4-2-3-9-15-13)16-17-14(19)11-5-7-12(18)8-6-11/h2-9,18H,1H3,(H,17,19)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6664 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -2.37714	SlogP: 1.9412	Reactive groups: 0

Topological Properties
Globularity: 0.0419543	Sterimol/B1: 2.41899	Sterimol/B2: 3.09848	Sterimol/B3: 3.27467
Sterimol/B4: 7.60331	Sterimol/L: 13.3917

Surface and Volume Properties
Accessible surface: 485.799	Positive charged surface: 287.704	Negative charged surface: 198.095	Volume: 245
Hydrophobic surface: 363.314	Hydrophilic surface: 122.485

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.