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MMsINC code: MMs01786190

Type: Neutral
Formula: C₁₄H₂₁N₅O₆

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncnc(N(CCO)CCO)c2nc1

InChI:

InChI=1/C14H21N5O6/c20-3-1-18(2-4-21)12-9-13(16-6-15-12)19(7-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,20-24H,1-5H2/t8-,10+,11+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.542 kcal/mol

Physical Properties
Molecular Weight: 355.351 g/mol	logS: -0.76413	SlogP: -2.6757	Reactive groups: 0

Topological Properties
Globularity: 0.084561	Sterimol/B1: 2.097	Sterimol/B2: 2.48668	Sterimol/B3: 5.90855
Sterimol/B4: 7.09754	Sterimol/L: 15.8443

Surface and Volume Properties
Accessible surface: 570.549	Positive charged surface: 469.986	Negative charged surface: 100.563	Volume: 308.25
Hydrophobic surface: 267.612	Hydrophilic surface: 302.937

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01786191
IBS-ZINC02105627