MMsINC Database Search


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MMsINC code: MMs02658610

Type: Neutral
Formula: C₁₃H₁₅N₃O₃

SMILES:

O(C(=O)c1ncn(-c2ccccc2CO)c1N)CC

InChI:

InChI=1/C13H15N3O3/c1-2-19-13(18)11-12(14)16(8-15-11)10-6-4-3-5-9(10)7-17/h3-6,8,17H,2,7,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8204 kcal/mol

Physical Properties
Molecular Weight: 261.281 g/mol	logS: -2.37199	SlogP: 1.3899	Reactive groups: 0

Topological Properties
Globularity: 0.0637445	Sterimol/B1: 2.98789	Sterimol/B2: 3.91512	Sterimol/B3: 3.97815
Sterimol/B4: 5.31094	Sterimol/L: 16.1091

Surface and Volume Properties
Accessible surface: 488.637	Positive charged surface: 333.154	Negative charged surface: 155.483	Volume: 246.75
Hydrophobic surface: 319.51	Hydrophilic surface: 169.127

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.