MMsINC Database Search


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MMsINC code: MMs03782910

Type: Neutral
Formula: C₁₀H₁₅N₃O₄

SMILES:

O1C(CO)C(O)CCC1N1C=CC(=NC1=O)N

InChI:

InChI=1/C10H15N3O4/c11-8-3-4-13(10(16)12-8)9-2-1-6(15)7(5-14)17-9/h3-4,6-7,9,14-15H,1-2,5H2,(H2,11,12,16)/t6-,7+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4074 kcal/mol

Physical Properties
Molecular Weight: 241.247 g/mol	logS: -0.67849	SlogP: -0.8488	Reactive groups: 0

Topological Properties
Globularity: 0.11264	Sterimol/B1: 2.76605	Sterimol/B2: 4.17156	Sterimol/B3: 4.59417
Sterimol/B4: 5.1472	Sterimol/L: 13.2087

Surface and Volume Properties
Accessible surface: 435.17	Positive charged surface: 309.804	Negative charged surface: 125.366	Volume: 211.125
Hydrophobic surface: 212.158	Hydrophilic surface: 223.012

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.