MMsINC Database Search


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MMsINC code: MMs00057248

Type: Neutral
Formula: C₆H₇N₃O

SMILES:

O\N=C(\N)/c1ncccc1

InChI:

InChI=1/C6H7N3O/c7-6(9-10)5-3-1-2-4-8-5/h1-4,10H,(H2,7,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3531 kcal/mol

Physical Properties
Molecular Weight: 137.142 g/mol	logS: -0.347	SlogP: 0.1761	Reactive groups: 0

Topological Properties
Globularity: 1.61485e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0985	Sterimol/B3: 2.44017
Sterimol/B4: 4.80008	Sterimol/L: 10.6749

Surface and Volume Properties
Accessible surface: 312.863	Positive charged surface: 207.088	Negative charged surface: 105.775	Volume: 127.375
Hydrophobic surface: 163.09	Hydrophilic surface: 149.773

Pharmacophoric Properties
Hydrogen bond donors: 2	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.