MMsINC Database Search


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MMsINC code: MMs00004624

Type: Neutral
Formula: C₆H₇N₃O

SMILES:

O=C(NN)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7868 kcal/mol

Physical Properties
Molecular Weight: 137.142 g/mol	logS: -0.35879	SlogP: -0.3149	Reactive groups: 0

Topological Properties
Globularity: 0.00474141	Sterimol/B1: 2.13654	Sterimol/B2: 2.17174	Sterimol/B3: 3.01318
Sterimol/B4: 4.08996	Sterimol/L: 10.7889

Surface and Volume Properties
Accessible surface: 307.738	Positive charged surface: 208.337	Negative charged surface: 99.4007	Volume: 126.875
Hydrophobic surface: 164.646	Hydrophilic surface: 143.092

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.