MMsINC Database Search


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MMsINC code: MMs02329609

Type: Neutral
Formula: C₈H₁₁N₃O₃

SMILES:

O1CCCC1N1C=CC(=NC1=O)NO

InChI:

InChI=1/C8H11N3O3/c12-8-9-6(10-13)3-4-11(8)7-2-1-5-14-7/h3-4,7,13H,1-2,5H2,(H,9,10,12)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4121 kcal/mol

Physical Properties
Molecular Weight: 197.194 g/mol	logS: -0.88696	SlogP: 0.4495	Reactive groups: 0

Topological Properties
Globularity: 0.0705783	Sterimol/B1: 2.75804	Sterimol/B2: 3.07296	Sterimol/B3: 3.22657
Sterimol/B4: 4.75346	Sterimol/L: 12.2813

Surface and Volume Properties
Accessible surface: 374.454	Positive charged surface: 253.527	Negative charged surface: 120.927	Volume: 172.875
Hydrophobic surface: 222.998	Hydrophilic surface: 151.456

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.