MMsINC Database Search


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MMsINC code: MMs02505654

Type: Neutral
Formula: C₁₀H₁₅N₃O₅

SMILES:

O1C(CO)C(NO)CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C10H15N3O5/c1-5-3-13(10(16)11-9(5)15)8-2-6(12-17)7(4-14)18-8/h3,6-8,12,14,17H,2,4H2,1H3,(H,11,15,16)/t6-,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6663 kcal/mol

Physical Properties
Molecular Weight: 257.246 g/mol	logS: 0.0098	SlogP: -1.1033	Reactive groups: 0

Topological Properties
Globularity: 0.106342	Sterimol/B1: 2.86603	Sterimol/B2: 3.211	Sterimol/B3: 4.05667
Sterimol/B4: 6.39582	Sterimol/L: 12.5182

Surface and Volume Properties
Accessible surface: 456.582	Positive charged surface: 311.028	Negative charged surface: 145.553	Volume: 222
Hydrophobic surface: 214.986	Hydrophilic surface: 241.596

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.