MMsINC Database Search


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MMsINC code: MMs02336906

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

o1cccc1\C=N\N=C\c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H13N3O2/c1-11(18)17-13-6-4-12(5-7-13)9-15-16-10-14-3-2-8-19-14/h2-10H,1H3,(H,17,18)/b15-9+,16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9124 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -3.45392	SlogP: 2.691	Reactive groups: 0

Topological Properties
Globularity: 0.0046472	Sterimol/B1: 2.52456	Sterimol/B2: 2.5458	Sterimol/B3: 2.76787
Sterimol/B4: 5.66453	Sterimol/L: 18.6317

Surface and Volume Properties
Accessible surface: 525.271	Positive charged surface: 312.047	Negative charged surface: 213.224	Volume: 247.875
Hydrophobic surface: 406.699	Hydrophilic surface: 118.572

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.