MMsINC Database Search


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MMsINC code: MMs02383862

Type: Neutral
Formula: C₁₂H₁₈N₄O₇

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)C(O)C(O)C(O)C(O)CO)C

InChI:

InChI=1/C12H18N4O7/c1-15-10-5(11(22)16(2)12(15)23)13-9(14-10)8(21)7(20)6(19)4(18)3-17/h4,6-8,17-21H,3H2,1-2H3,(H,13,14)/t4-,6-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9621 kcal/mol

Physical Properties
Molecular Weight: 330.297 g/mol	logS: 0.413	SlogP: -2.7446	Reactive groups: 0

Topological Properties
Globularity: 0.0570051	Sterimol/B1: 2.03537	Sterimol/B2: 3.83376	Sterimol/B3: 3.9864
Sterimol/B4: 7.03035	Sterimol/L: 17.0453

Surface and Volume Properties
Accessible surface: 533.567	Positive charged surface: 399.898	Negative charged surface: 133.669	Volume: 274.625
Hydrophobic surface: 245.735	Hydrophilic surface: 287.832

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.