MMsINC Database Search


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MMsINC code: MMs02989254

Type: Neutral
Formula: C₁₀H₉N₃O₃

SMILES:

O=C1N(CC(=O)NN)C(=O)c2c1cccc2

InChI:

InChI=1/C10H9N3O3/c11-12-8(14)5-13-9(15)6-3-1-2-4-7(6)10(13)16/h1-4H,5,11H2,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3697 kcal/mol

Physical Properties
Molecular Weight: 219.2 g/mol	logS: -2.19322	SlogP: -0.7275	Reactive groups: 0

Topological Properties
Globularity: 0.0694319	Sterimol/B1: 2.75466	Sterimol/B2: 3.44924	Sterimol/B3: 3.69005
Sterimol/B4: 4.59775	Sterimol/L: 13.5033

Surface and Volume Properties
Accessible surface: 412.782	Positive charged surface: 234.013	Negative charged surface: 178.77	Volume: 190
Hydrophobic surface: 198.926	Hydrophilic surface: 213.856

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.