MMsINC Database Search


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MMsINC code: MMs02425789

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)=120.983 kcal/mol

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

Topological Properties
Globularity: 0.0742994	Sterimol/B1: 3.61082	Sterimol/B2: 3.92899	Sterimol/B3: 3.9484
Sterimol/B4: 4.72022	Sterimol/L: 14.558

Surface and Volume Properties
Accessible surface: 474.598	Positive charged surface: 354.182	Negative charged surface: 120.416	Volume: 243
Hydrophobic surface: 108.012	Hydrophilic surface: 366.586

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.