MMsINC Database Search


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MMsINC code: MMs03390843

Type: Neutral
Formula: C₇H₇N₅O₂

SMILES:

O=C1N=NNc2n(cnc12)CC(=O)C

InChI:

InChI=1/C7H7N5O2/c1-4(13)2-12-3-8-5-6(12)9-11-10-7(5)14/h3H,2H2,1H3,(H,9,10,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.664 kcal/mol

Physical Properties
Molecular Weight: 193.166 g/mol	logS: -0.96194	SlogP: 0.6714	Reactive groups: 1

Topological Properties
Globularity: 0.0775277	Sterimol/B1: 2.93676	Sterimol/B2: 3.31775	Sterimol/B3: 3.52016
Sterimol/B4: 4.79736	Sterimol/L: 11.8228

Surface and Volume Properties
Accessible surface: 360.324	Positive charged surface: 190.94	Negative charged surface: 169.383	Volume: 160.625
Hydrophobic surface: 206.989	Hydrophilic surface: 153.335

Pharmacophoric Properties
Hydrogen bond donors: 1	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.