MMsINC Database Search


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MMsINC code: MMs00023469

Type: Neutral
Formula: C₇H₉N₃O

SMILES:

O=C(Nc1ncc(N)cc1)C

InChI:

InChI=1/C7H9N3O/c1-5(11)10-7-3-2-6(8)4-9-7/h2-4H,8H2,1H3,(H,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8222 kcal/mol

Physical Properties
Molecular Weight: 151.169 g/mol	logS: -0.36833	SlogP: 0.6222	Reactive groups: 0

Topological Properties
Globularity: 0.0101367	Sterimol/B1: 2.36501	Sterimol/B2: 2.38208	Sterimol/B3: 3.49703
Sterimol/B4: 4.10539	Sterimol/L: 11.7447

Surface and Volume Properties
Accessible surface: 338.398	Positive charged surface: 237.582	Negative charged surface: 100.816	Volume: 145
Hydrophobic surface: 210.46	Hydrophilic surface: 127.938

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.