MMsINC Database Search


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MMsINC code: MMs00765501

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

O(\N=C(/N)\c1ncccc1)C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C15H13N3O2/c16-15(13-8-4-5-11-17-13)18-20-14(19)10-9-12-6-2-1-3-7-12/h1-11H,(H2,16,18)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.817 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -3.32883	SlogP: 1.9585	Reactive groups: 0

Topological Properties
Globularity: 5.48685e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09891	Sterimol/B3: 3.71804
Sterimol/B4: 4.53639	Sterimol/L: 18.5331

Surface and Volume Properties
Accessible surface: 531.563	Positive charged surface: 299.699	Negative charged surface: 231.865	Volume: 258.875
Hydrophobic surface: 404.894	Hydrophilic surface: 126.669

Pharmacophoric Properties
Hydrogen bond donors: 1	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.