MMsINC Database Search


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MMsINC code: MMs02272035

Type: Neutral
Formula: C₆H₉N₃O₂

SMILES:

O=C1N=C(N)C=CN1CCO

InChI:

InChI=1/C6H9N3O2/c7-5-1-2-9(3-4-10)6(11)8-5/h1-2,10H,3-4H2,(H2,7,8,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.09747 kcal/mol

Physical Properties
Molecular Weight: 155.157 g/mol	logS: -0.30528	SlogP: -0.7148	Reactive groups: 0

Topological Properties
Globularity: 0.109855	Sterimol/B1: 2.65586	Sterimol/B2: 2.85043	Sterimol/B3: 3.19719
Sterimol/B4: 4.77378	Sterimol/L: 10.6676

Surface and Volume Properties
Accessible surface: 324.325	Positive charged surface: 233.51	Negative charged surface: 90.8152	Volume: 139.125
Hydrophobic surface: 152.343	Hydrophilic surface: 171.982

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.