MMsINC Database Search


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MMsINC code: MMs03218569

Type: Neutral
Formula: C₁₁H₁₃N₅O₄

SMILES:

O1C2C1(CO)C(O)C(O)C2n1c2ncnc(N)c2nc1

InChI:

InChI=1/C11H13N5O4/c12-9-4-10(14-2-13-9)16(3-15-4)5-6(18)7(19)11(1-17)8(5)20-11/h2-3,5-8,17-19H,1H2,(H2,12,13,14)/t5-,6-,7-,8+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6673 kcal/mol

Physical Properties
Molecular Weight: 279.256 g/mol	logS: -1.23079	SlogP: -2.0896	Reactive groups: 1

Topological Properties
Globularity: 0.0966222	Sterimol/B1: 2.6201	Sterimol/B2: 2.7346	Sterimol/B3: 4.74095
Sterimol/B4: 5.15647	Sterimol/L: 14.4897

Surface and Volume Properties
Accessible surface: 464.119	Positive charged surface: 336.541	Negative charged surface: 127.578	Volume: 235.625
Hydrophobic surface: 146.82	Hydrophilic surface: 317.299

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.