MMsINC Database Search


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MMsINC code: MMs02325470

Type: Neutral
Formula: C₇H₁₁N₃O₂

SMILES:

O(CC)c1nc(N)c(cn1)CO

InChI:

InChI=1/C7H11N3O2/c1-2-12-7-9-3-5(4-11)6(8)10-7/h3,11H,2,4H2,1H3,(H2,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.14255 kcal/mol

Physical Properties
Molecular Weight: 169.184 g/mol	logS: -1.07023	SlogP: 0.2162	Reactive groups: 0

Topological Properties
Globularity: 0.0218357	Sterimol/B1: 2.37507	Sterimol/B2: 2.37571	Sterimol/B3: 3.78346
Sterimol/B4: 4.34002	Sterimol/L: 12.3408

Surface and Volume Properties
Accessible surface: 369.913	Positive charged surface: 290.273	Negative charged surface: 79.6398	Volume: 159.75
Hydrophobic surface: 182.711	Hydrophilic surface: 187.202

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.