MMsINC Database Search


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MMsINC code: MMs02425791

Type: Neutral
Formula: C₁₀H₁₄N₆O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=2N=C(N)N(N)C(=O)C=2NC1=O

InChI:

InChI=1/C10H14N6O6/c11-9-14-6-3(7(20)16(9)12)13-10(21)15(6)8-5(19)4(18)2(1-17)22-8/h2,4-5,8,17-19H,1,12H2,(H2,11,14)(H,13,21)/t2-,4+,5-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.633 kcal/mol

Physical Properties
Molecular Weight: 314.258 g/mol	logS: -0.63528	SlogP: -4.3497	Reactive groups: 0

Topological Properties
Globularity: 0.0906366	Sterimol/B1: 3.05104	Sterimol/B2: 3.0636	Sterimol/B3: 3.71087
Sterimol/B4: 7.84564	Sterimol/L: 12.4679

Surface and Volume Properties
Accessible surface: 461	Positive charged surface: 328.698	Negative charged surface: 132.301	Volume: 243.5
Hydrophobic surface: 102.033	Hydrophilic surface: 358.967

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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.