MMsINC Database Search


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MMsINC code: MMs00003550

Type: Neutral
Formula: C₇H₇N₅O₂

SMILES:

O=C1NC(=Nc2[nH]cnc12)NC(=O)C

InChI:

InChI=1/C7H7N5O2/c1-3(13)10-7-11-5-4(6(14)12-7)8-2-9-5/h2H,1H3,(H3,8,9,10,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0275 kcal/mol

Physical Properties
Molecular Weight: 193.166 g/mol	logS: -1.49574	SlogP: -0.7233	Reactive groups: 0

Topological Properties
Globularity: 0.00957891	Sterimol/B1: 2.37465	Sterimol/B2: 2.37546	Sterimol/B3: 3.22825
Sterimol/B4: 5.26905	Sterimol/L: 12.0903

Surface and Volume Properties
Accessible surface: 359.969	Positive charged surface: 236.054	Negative charged surface: 123.914	Volume: 159.875
Hydrophobic surface: 169.297	Hydrophilic surface: 190.672

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