MMsINC Database Search


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MMsINC code: MMs02420620

Type: Neutral
Formula: C₁₁H₁₃N₃O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncncc2cc1

InChI:

InChI=1/C11H13N3O4/c15-4-7-8(16)9(17)11(18-7)14-2-1-6-3-12-5-13-10(6)14/h1-3,5,7-9,11,15-17H,4H2/t7-,8+,9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4466 kcal/mol

Physical Properties
Molecular Weight: 251.242 g/mol	logS: -1.2733	SlogP: -0.8617	Reactive groups: 0

Topological Properties
Globularity: 0.0927223	Sterimol/B1: 2.41967	Sterimol/B2: 2.91399	Sterimol/B3: 3.88493
Sterimol/B4: 6.53281	Sterimol/L: 12.8991

Surface and Volume Properties
Accessible surface: 445.486	Positive charged surface: 325.489	Negative charged surface: 114.984	Volume: 219.375
Hydrophobic surface: 232.045	Hydrophilic surface: 213.441

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.