MMsINC Database Search


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MMsINC code: MMs00454709

Type: Neutral
Formula: C₉H₁₁N₃O₃

SMILES:

O(CC)C(=O)NC(=O)Nc1ncccc1

InChI:

InChI=1/C9H11N3O3/c1-2-15-9(14)12-8(13)11-7-5-3-4-6-10-7/h3-6H,2H2,1H3,(H2,10,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.48589 kcal/mol

Physical Properties
Molecular Weight: 209.205 g/mol	logS: -1.27265	SlogP: 1.3596	Reactive groups: 0

Topological Properties
Globularity: 0.00794128	Sterimol/B1: 2.38269	Sterimol/B2: 2.42775	Sterimol/B3: 3.50214
Sterimol/B4: 4.33254	Sterimol/L: 15.6073

Surface and Volume Properties
Accessible surface: 429.105	Positive charged surface: 298.697	Negative charged surface: 130.408	Volume: 189.25
Hydrophobic surface: 273.406	Hydrophilic surface: 155.699

Pharmacophoric Properties
Hydrogen bond donors: 2	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.