MMsINC Database Search


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MMsINC code: MMs02326692

Type: Neutral
Formula: C₇H₉N₅O

SMILES:

O=C(NNC(N)=N)c1ccncc1

InChI:

InChI=1/C7H9N5O/c8-7(9)12-11-6(13)5-1-3-10-4-2-5/h1-4H,(H,11,13)(H4,8,9,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.177 kcal/mol

Physical Properties
Molecular Weight: 179.183 g/mol	logS: -0.70533	SlogP: -0.79053	Reactive groups: 0

Topological Properties
Globularity: 7.28648e-07	Sterimol/B1: 2.09822	Sterimol/B2: 2.103	Sterimol/B3: 3.78016
Sterimol/B4: 4.11577	Sterimol/L: 12.8874

Surface and Volume Properties
Accessible surface: 364.268	Positive charged surface: 243.147	Negative charged surface: 121.121	Volume: 163.25
Hydrophobic surface: 161.359	Hydrophilic surface: 202.909

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.