MMsINC Database Search


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MMsINC code: MMs00927732

Type: Neutral
Formula: C₁₄H₂₁N₅O₄

SMILES:

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

InChI:

InChI=1/C14H21N5O4/c1-3-18(4-2)12-9-13(16-6-15-12)19(7-17-9)14-11(22)10(21)8(5-20)23-14/h6-8,10-11,14,20-22H,3-5H2,1-2H3/t8-,10+,11-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.013 kcal/mol

Physical Properties
Molecular Weight: 323.353 g/mol	logS: -1.82363	SlogP: -0.6205	Reactive groups: 0

Topological Properties
Globularity: 0.114346	Sterimol/B1: 2.24007	Sterimol/B2: 4.23782	Sterimol/B3: 5.24537
Sterimol/B4: 6.05306	Sterimol/L: 14.5551

Surface and Volume Properties
Accessible surface: 554.713	Positive charged surface: 435.408	Negative charged surface: 119.306	Volume: 293.5
Hydrophobic surface: 297.638	Hydrophilic surface: 257.075

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.