MMsINC Database Search


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MMsINC code: MMs00002625

Type: Neutral
Formula: C₆H₇N₃O

SMILES:

O=C(NN)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3653 kcal/mol

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

Topological Properties
Globularity: 0.00521522	Sterimol/B1: 2.13655	Sterimol/B2: 2.16913	Sterimol/B3: 2.53973
Sterimol/B4: 5.16983	Sterimol/L: 10.3395

Surface and Volume Properties
Accessible surface: 304.958	Positive charged surface: 209.563	Negative charged surface: 95.3942	Volume: 127.125
Hydrophobic surface: 161.472	Hydrophilic surface: 143.486

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.