MMsINC Database Search


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MMsINC code: MMs02368236

Type: Neutral
Formula: C₁₁H₁₂N₄O₄

SMILES:

O=C1NC=Nc2n(cnc12)C(CC(CO)C=O)C=O

InChI:

InChI=1/C11H12N4O4/c16-2-7(3-17)1-8(4-18)15-6-14-9-10(15)12-5-13-11(9)19/h2,4-8,17H,1,3H2,(H,12,13,19)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.525 kcal/mol

Physical Properties
Molecular Weight: 264.241 g/mol	logS: -0.87095	SlogP: -0.6807	Reactive groups: 1

Topological Properties
Globularity: 0.109767	Sterimol/B1: 2.52136	Sterimol/B2: 3.45303	Sterimol/B3: 4.65452
Sterimol/B4: 6.00737	Sterimol/L: 14.0966

Surface and Volume Properties
Accessible surface: 458.086	Positive charged surface: 301.509	Negative charged surface: 156.576	Volume: 226.625
Hydrophobic surface: 177.807	Hydrophilic surface: 280.279

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.