MMsINC Database Search


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MMsINC code: MMs03204329

Type: Neutral
Formula: C₁₂H₁₆N₄O₆

SMILES:

O1C(C(O)C(O)C1CO)c1[nH]c2c(n1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C12H16N4O6/c1-15-10-5(11(20)16(2)12(15)21)13-9(14-10)8-7(19)6(18)4(3-17)22-8/h4,6-8,17-19H,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)=36.1489 kcal/mol

Physical Properties
Molecular Weight: 312.282 g/mol	logS: -0.28356	SlogP: -1.699	Reactive groups: 0

Topological Properties
Globularity: 0.107168	Sterimol/B1: 2.20739	Sterimol/B2: 3.10101	Sterimol/B3: 5.20089
Sterimol/B4: 6.67012	Sterimol/L: 14.4619

Surface and Volume Properties
Accessible surface: 520.581	Positive charged surface: 399.523	Negative charged surface: 121.058	Volume: 261.375
Hydrophobic surface: 252.864	Hydrophilic surface: 267.717

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	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.