MMsINC Database Search


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MMsINC code: MMs02357373

Type: Neutral
Formula: C₇H₉N₃O

SMILES:

O=C(NNC)c1cccnc1

InChI:

InChI=1/C7H9N3O/c1-8-10-7(11)6-3-2-4-9-5-6/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)=52.8504 kcal/mol

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

Topological Properties
Globularity: 0.0131083	Sterimol/B1: 2.34856	Sterimol/B2: 2.39987	Sterimol/B3: 3.17018
Sterimol/B4: 4.19849	Sterimol/L: 12.0876

Surface and Volume Properties
Accessible surface: 348.11	Positive charged surface: 257.379	Negative charged surface: 90.731	Volume: 147.375
Hydrophobic surface: 254.885	Hydrophilic surface: 93.225

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.