MMsINC Database Search


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MMsINC code: MMs02325525

Type: Neutral
Formula: C₇H₇N₃O₂

SMILES:

O\N=C\c1nc(ccc1)\C=N\O

InChI:

InChI=1/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H/b8-4+,9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4788 kcal/mol

Physical Properties
Molecular Weight: 165.152 g/mol	logS: -0.07524	SlogP: 0.6978	Reactive groups: 0

Topological Properties
Globularity: 1.5929e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09831	Sterimol/B3: 2.56511
Sterimol/B4: 7.1564	Sterimol/L: 10.7803

Surface and Volume Properties
Accessible surface: 365.721	Positive charged surface: 221.066	Negative charged surface: 144.656	Volume: 149.125
Hydrophobic surface: 145.185	Hydrophilic surface: 220.536

Pharmacophoric Properties
Hydrogen bond donors: 2	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.