MMsINC Database Search


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MMsINC code: MMs03678975

Type: Neutral
Formula: C₁₁H₁₂N₄O₅

SMILES:

O1C(CO)C(O)CC1N1c2nccnc2C(=O)NC1=O

InChI:

InChI=1/C11H12N4O5/c16-4-6-5(17)3-7(20-6)15-9-8(12-1-2-13-9)10(18)14-11(15)19/h1-2,5-7,16-17H,3-4H2,(H,14,18,19)/t5-,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6001 kcal/mol

Physical Properties
Molecular Weight: 280.24 g/mol	logS: 0.25129	SlogP: -1.3854	Reactive groups: 0

Topological Properties
Globularity: 0.155639	Sterimol/B1: 3.41186	Sterimol/B2: 3.79018	Sterimol/B3: 4.6413
Sterimol/B4: 5.88929	Sterimol/L: 13.213

Surface and Volume Properties
Accessible surface: 452.869	Positive charged surface: 335.469	Negative charged surface: 117.4	Volume: 227.625
Hydrophobic surface: 208.627	Hydrophilic surface: 244.242

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.