MMsINC Database Search


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MMsINC code: MMs03458850

Type: Neutral
Formula: C₈H₁₃N₃O₄

SMILES:

O1C(CO)C(O)C(O)C1n1cncc1N

InChI:

InChI=1/C8H13N3O4/c9-5-1-10-3-11(5)8-7(14)6(13)4(2-12)15-8/h1,3-4,6-8,12-14H,2,9H2/t4-,6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0295 kcal/mol

Physical Properties
Molecular Weight: 215.209 g/mol	logS: 0.52016	SlogP: -1.8277	Reactive groups: 0

Topological Properties
Globularity: 0.10014	Sterimol/B1: 2.82192	Sterimol/B2: 2.91728	Sterimol/B3: 3.21728
Sterimol/B4: 5.41854	Sterimol/L: 11.6574

Surface and Volume Properties
Accessible surface: 400.321	Positive charged surface: 315.432	Negative charged surface: 84.8893	Volume: 188.75
Hydrophobic surface: 188.569	Hydrophilic surface: 211.752

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03458851
PUBCHEM-ZINC05955037