MMsINC Database Search


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MMsINC code: MMs02213298

Type: Neutral
Formula: C₁₀H₁₅N₃O₄

SMILES:

O1C(CO)C(O)CC1N1C=C(C)C(=NC1=O)N

InChI:

InChI=1/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3176 kcal/mol

Physical Properties
Molecular Weight: 241.247 g/mol	logS: -0.49367	SlogP: -0.8488	Reactive groups: 0

Topological Properties
Globularity: 0.0568541	Sterimol/B1: 2.83034	Sterimol/B2: 2.85259	Sterimol/B3: 3.44262
Sterimol/B4: 6.52853	Sterimol/L: 12.5546

Surface and Volume Properties
Accessible surface: 443.584	Positive charged surface: 307.975	Negative charged surface: 135.609	Volume: 213.625
Hydrophobic surface: 216.488	Hydrophilic surface: 227.096

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.