MMsINC Database Search


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MMsINC code: MMs00603789

Type: Neutral
Formula: C₉H₁₁N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)NNC(=O)N

InChI:

InChI=1/C9H11N3O3/c1-15-7-4-2-3-6(5-7)8(13)11-12-9(10)14/h2-5H,1H3,(H,11,13)(H3,10,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7942 kcal/mol

Physical Properties
Molecular Weight: 209.205 g/mol	logS: -1.81309	SlogP: 0.0083	Reactive groups: 0

Topological Properties
Globularity: 0.00504936	Sterimol/B1: 2.37481	Sterimol/B2: 2.37529	Sterimol/B3: 3.65012
Sterimol/B4: 4.62895	Sterimol/L: 14.7598

Surface and Volume Properties
Accessible surface: 407.43	Positive charged surface: 252.371	Negative charged surface: 155.059	Volume: 187.75
Hydrophobic surface: 219.671	Hydrophilic surface: 187.759

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.