MMsINC Database Search


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MMsINC code: MMs02420615

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)=91.6978 kcal/mol

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

Topological Properties
Globularity: 0.11605	Sterimol/B1: 2.42048	Sterimol/B2: 3.29048	Sterimol/B3: 3.89829
Sterimol/B4: 5.81119	Sterimol/L: 12.9069

Surface and Volume Properties
Accessible surface: 444.531	Positive charged surface: 335.652	Negative charged surface: 103.866	Volume: 222.375
Hydrophobic surface: 242.429	Hydrophilic surface: 202.102

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.