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MMsINC code: MMs03400596

Type: Neutral
Formula: C₁₄H₂₁N₅O₄

SMILES:

O1C(CO)C(O)CC1n1c2nc(nc(OCCCC)c2nc1)N

InChI:

InChI=1/C14H21N5O4/c1-2-3-4-22-13-11-12(17-14(15)18-13)19(7-16-11)10-5-8(21)9(6-20)23-10/h7-10,20-21H,2-6H2,1H3,(H2,15,17,18)/t8-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.804 kcal/mol

Physical Properties
Molecular Weight: 323.353 g/mol	logS: -3.06331	SlogP: 0.3236	Reactive groups: 0

Topological Properties
Globularity: 0.0365634	Sterimol/B1: 2.63727	Sterimol/B2: 3.53538	Sterimol/B3: 3.75098
Sterimol/B4: 7.20347	Sterimol/L: 18.5593

Surface and Volume Properties
Accessible surface: 596.33	Positive charged surface: 471.457	Negative charged surface: 124.873	Volume: 296.25
Hydrophobic surface: 326.344	Hydrophilic surface: 269.986

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.