MMsINC Database Search


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MMsINC code: MMs03548011

Type: Neutral
Formula: C₈H₉N₃O₃

SMILES:

O1C(N2C=CC(=NC2=O)N)CCC1=O

InChI:

InChI=1/C8H9N3O3/c9-5-3-4-11(8(13)10-5)6-1-2-7(12)14-6/h3-4,6H,1-2H2,(H2,9,10,13)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.97722 kcal/mol

Physical Properties
Molecular Weight: 195.178 g/mol	logS: -1.02925	SlogP: -0.044	Reactive groups: 0

Topological Properties
Globularity: 0.0823851	Sterimol/B1: 3.13352	Sterimol/B2: 3.20805	Sterimol/B3: 3.39482
Sterimol/B4: 5.24179	Sterimol/L: 11.5769

Surface and Volume Properties
Accessible surface: 355.888	Positive charged surface: 211.814	Negative charged surface: 144.074	Volume: 164.875
Hydrophobic surface: 162.45	Hydrophilic surface: 193.438

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.