MMsINC Database Search


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MMsINC code: MMs01735757

Type: Neutral
Formula: C₇H₇N₃O

SMILES:

O=C1Nc2ncccc2N1C

InChI:

InChI=1/C7H7N3O/c1-10-5-3-2-4-8-6(5)9-7(10)11/h2-4H,1H3,(H,8,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4134 kcal/mol

Physical Properties
Molecular Weight: 149.153 g/mol	logS: -0.55368	SlogP: 1.0633	Reactive groups: 0

Topological Properties
Globularity: 0.0200621	Sterimol/B1: 2.09907	Sterimol/B2: 2.5129	Sterimol/B3: 2.54387
Sterimol/B4: 5.45671	Sterimol/L: 9.94192

Surface and Volume Properties
Accessible surface: 316.125	Positive charged surface: 228.295	Negative charged surface: 87.8294	Volume: 136.125
Hydrophobic surface: 204.949	Hydrophilic surface: 111.176

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.