MMsINC Database Search


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MMsINC code: MMs01291027

Type: Neutral
Formula: C₇H₁₁N₃O

SMILES:

O(Cc1cnc(nc1N)C)C

InChI:

InChI=1/C7H11N3O/c1-5-9-3-6(4-11-2)7(8)10-5/h3H,4H2,1-2H3,(H2,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.12522 kcal/mol

Physical Properties
Molecular Weight: 153.185 g/mol	logS: -0.42837	SlogP: 0.78002	Reactive groups: 0

Topological Properties
Globularity: 0.0283054	Sterimol/B1: 2.37614	Sterimol/B2: 2.51213	Sterimol/B3: 2.87387
Sterimol/B4: 5.14577	Sterimol/L: 11.704

Surface and Volume Properties
Accessible surface: 357.915	Positive charged surface: 291.896	Negative charged surface: 66.019	Volume: 152.375
Hydrophobic surface: 249.819	Hydrophilic surface: 108.096

Pharmacophoric Properties
Hydrogen bond donors: 1	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.