MMsINC Database Search


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MMsINC code: MMs02323405

Type: Neutral
Formula: C₈H₉N₅O₂

SMILES:

O(CC)C(=O)n1c2c(nc1)ncnc2N

InChI:

InChI=1/C8H9N5O2/c1-2-15-8(14)13-4-12-7-5(13)6(9)10-3-11-7/h3-4H,2H2,1H3,(H2,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.2203 kcal/mol

Physical Properties
Molecular Weight: 207.193 g/mol	logS: -2.18943	SlogP: 0.4131	Reactive groups: 0

Topological Properties
Globularity: 0.0484647	Sterimol/B1: 2.52502	Sterimol/B2: 3.92207	Sterimol/B3: 4.32048
Sterimol/B4: 4.37205	Sterimol/L: 13.3142

Surface and Volume Properties
Accessible surface: 396.177	Positive charged surface: 279.666	Negative charged surface: 116.511	Volume: 179.125
Hydrophobic surface: 180.259	Hydrophilic surface: 215.918

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

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.