MMsINC Database Search


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MMsINC code: MMs02652553

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

O=C(Nc1cc(ccc1)C(=O)NN)c1ccccc1

InChI:

InChI=1/C14H13N3O2/c15-17-14(19)11-7-4-8-12(9-11)16-13(18)10-5-2-1-3-6-10/h1-9H,15H2,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.702 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -3.58692	SlogP: 1.5424	Reactive groups: 0

Topological Properties
Globularity: 0.0180492	Sterimol/B1: 2.53176	Sterimol/B2: 2.92106	Sterimol/B3: 3.47017
Sterimol/B4: 5.52968	Sterimol/L: 16.1922

Surface and Volume Properties
Accessible surface: 485.845	Positive charged surface: 270.788	Negative charged surface: 215.057	Volume: 241.25
Hydrophobic surface: 316.882	Hydrophilic surface: 168.963

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.