MMsINC Database Search


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MMsINC code: MMs03764807

Type: Neutral
Formula: C₁₀H₁₅N₃O₄

SMILES:

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

InChI:

InChI=1/C10H15N3O4/c1-10(5-14)6(15)4-8(17-10)13-3-2-7(11)12-9(13)16/h2-3,6,8,14-15H,4-5H2,1H3,(H2,11,12,16)/t6-,8+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.224 kcal/mol

Physical Properties
Molecular Weight: 241.247 g/mol	logS: -0.80393	SlogP: -0.8488	Reactive groups: 0

Topological Properties
Globularity: 0.138305	Sterimol/B1: 2.46349	Sterimol/B2: 2.49195	Sterimol/B3: 4.66251
Sterimol/B4: 5.42118	Sterimol/L: 12.0882

Surface and Volume Properties
Accessible surface: 414.538	Positive charged surface: 289.749	Negative charged surface: 124.789	Volume: 211.375
Hydrophobic surface: 183.248	Hydrophilic surface: 231.29

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.