MMsINC Database Search


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MMsINC code: MMs00068380

Type: Neutral
Formula: C₁₃H₁₉N₅O₄

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(O)CO)N1CCCC1)C

InChI:

InChI=1/C13H19N5O4/c1-16-10-9(11(21)15-13(16)22)18(6-8(20)7-19)12(14-10)17-4-2-3-5-17/h8,19-20H,2-7H2,1H3,(H,15,21,22)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4993 kcal/mol

Physical Properties
Molecular Weight: 309.326 g/mol	logS: -1.47077	SlogP: -0.5975	Reactive groups: 0

Topological Properties
Globularity: 0.109277	Sterimol/B1: 2.84224	Sterimol/B2: 3.76318	Sterimol/B3: 4.77893
Sterimol/B4: 6.82344	Sterimol/L: 12.461

Surface and Volume Properties
Accessible surface: 515.802	Positive charged surface: 400.661	Negative charged surface: 115.141	Volume: 272.75
Hydrophobic surface: 292.97	Hydrophilic surface: 222.832

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.