MMsINC Database Search


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MMsINC code: MMs02483980

Type: Neutral
Formula: C₁₂H₁₉N₅O₄

SMILES:

OC(C(n1c2ncnc(NCC(O)CO)c2nc1)C)CO

InChI:

InChI=1/C12H19N5O4/c1-7(9(21)4-19)17-6-16-10-11(13-2-8(20)3-18)14-5-15-12(10)17/h5-9,18-21H,2-4H2,1H3,(H,13,14,15)/t7-,8+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4164 kcal/mol

Physical Properties
Molecular Weight: 297.315 g/mol	logS: -0.99072	SlogP: -1.3989	Reactive groups: 0

Topological Properties
Globularity: 0.0523777	Sterimol/B1: 2.40887	Sterimol/B2: 3.0074	Sterimol/B3: 5.19632
Sterimol/B4: 5.76079	Sterimol/L: 18.2719

Surface and Volume Properties
Accessible surface: 541.62	Positive charged surface: 417.455	Negative charged surface: 124.166	Volume: 268.5
Hydrophobic surface: 237.467	Hydrophilic surface: 304.153

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.