MMsINC Database Search


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MMsINC code: MMs03317920

Type: Neutral
Formula: C₁₁H₁₃N₅O₃

SMILES:

O=C1C(CO)C(CO)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)8-5(1-17)6(2-18)9(8)19/h3-6,8,17-18H,1-2H2,(H2,12,13,14)/t5-,6-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9783 kcal/mol

Physical Properties
Molecular Weight: 263.257 g/mol	logS: -1.30601	SlogP: -1.1552	Reactive groups: 0

Topological Properties
Globularity: 0.0941322	Sterimol/B1: 2.43763	Sterimol/B2: 2.50727	Sterimol/B3: 5.11199
Sterimol/B4: 7.01578	Sterimol/L: 13.9842

Surface and Volume Properties
Accessible surface: 461.32	Positive charged surface: 296.649	Negative charged surface: 125.522	Volume: 224.5
Hydrophobic surface: 157.514	Hydrophilic surface: 303.806

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.