MMsINC Database Search


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MMsINC code: MMs02367009

Type: Neutral
Formula: C₇H₉N₃O

SMILES:

O=C(NNC)c1ccncc1

InChI:

InChI=1/C7H9N3O/c1-8-10-7(11)6-2-4-9-5-3-6/h2-5,8H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3993 kcal/mol

Physical Properties
Molecular Weight: 151.169 g/mol	logS: 0.02984	SlogP: -0.0542	Reactive groups: 0

Topological Properties
Globularity: 0.0142112	Sterimol/B1: 2.3519	Sterimol/B2: 2.397	Sterimol/B3: 3.80455
Sterimol/B4: 4.22059	Sterimol/L: 11.9627

Surface and Volume Properties
Accessible surface: 346.803	Positive charged surface: 258.82	Negative charged surface: 87.9826	Volume: 148
Hydrophobic surface: 254.526	Hydrophilic surface: 92.277

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.