MMsINC Database Search


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MMsINC code: MMs00909276

Type: Neutral
Formula: C₁₁H₁₇N₅O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC)NCCCO)C

InChI:

InChI=1/C11H17N5O3/c1-3-16-7-8(13-10(16)12-5-4-6-17)15(2)11(19)14-9(7)18/h17H,3-6H2,1-2H3,(H,12,13)(H,14,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-30.8496 kcal/mol

Physical Properties
Molecular Weight: 267.289 g/mol	logS: -1.51896	SlogP: 0.2633	Reactive groups: 0

Topological Properties
Globularity: 0.0396689	Sterimol/B1: 2.06782	Sterimol/B2: 2.55986	Sterimol/B3: 3.42931
Sterimol/B4: 8.616	Sterimol/L: 14.8604

Surface and Volume Properties
Accessible surface: 498.249	Positive charged surface: 386.065	Negative charged surface: 112.184	Volume: 245.125
Hydrophobic surface: 271.672	Hydrophilic surface: 226.577

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.