MMsINC Database Search


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MMsINC code: MMs02345047

Type: Neutral
Formula: C₉H₁₁N₃O₂

SMILES:

O=C(Nc1ccccc1)NN(C=O)C

InChI:

InChI=1/C9H11N3O2/c1-12(7-13)11-9(14)10-8-5-3-2-4-6-8/h2-7H,1H3,(H2,10,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0312 kcal/mol

Physical Properties
Molecular Weight: 193.206 g/mol	logS: -1.50297	SlogP: 0.8113	Reactive groups: 0

Topological Properties
Globularity: 0.0911681	Sterimol/B1: 1.98678	Sterimol/B2: 3.74148	Sterimol/B3: 3.88081
Sterimol/B4: 4.85961	Sterimol/L: 12.4252

Surface and Volume Properties
Accessible surface: 401.318	Positive charged surface: 259.95	Negative charged surface: 141.368	Volume: 182.625
Hydrophobic surface: 280.772	Hydrophilic surface: 120.546

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.