MMsINC Database Search


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MMsINC code: MMs02221736

Type: Neutral
Formula: C₈H₁₄N₄O₅

SMILES:

O1C(CO)C(O)C(O)C1N1CN=C(NC1=O)N

InChI:

InChI=1/C8H14N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h3-6,13-15H,1-2H2,(H3,9,10,11,16)/t3-,4+,5+,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.26486 kcal/mol

Physical Properties
Molecular Weight: 246.223 g/mol	logS: 0.65344	SlogP: -3.2772	Reactive groups: 0

Topological Properties
Globularity: 0.0928834	Sterimol/B1: 2.94855	Sterimol/B2: 3.44754	Sterimol/B3: 3.91105
Sterimol/B4: 5.76881	Sterimol/L: 11.8769

Surface and Volume Properties
Accessible surface: 416.919	Positive charged surface: 308.116	Negative charged surface: 108.803	Volume: 200.875
Hydrophobic surface: 110.933	Hydrophilic surface: 305.986

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.