MMsINC Database Search


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MMsINC code: MMs03465392

Type: Neutral
Formula: C₁₁H₁₈N₄O₅

SMILES:

O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NN(C)C

InChI:

InChI=1/C11H18N4O5/c1-14(2)13-7-3-4-15(11(19)12-7)10-9(18)8(17)6(5-16)20-10/h3-4,6,8-10,16-18H,5H2,1-2H3,(H,12,13,19)/t6-,8-,9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8373 kcal/mol

Physical Properties
Molecular Weight: 286.288 g/mol	logS: 0.26071	SlogP: -2.1606	Reactive groups: 0

Topological Properties
Globularity: 0.083348	Sterimol/B1: 2.10791	Sterimol/B2: 4.22498	Sterimol/B3: 4.85751
Sterimol/B4: 5.12534	Sterimol/L: 14.3983

Surface and Volume Properties
Accessible surface: 515.31	Positive charged surface: 400.146	Negative charged surface: 115.164	Volume: 252.625
Hydrophobic surface: 307.32	Hydrophilic surface: 207.99

Pharmacophoric Properties
Hydrogen bond donors: 4	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.