MMsINC Database Search


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MMsINC code: MMs02400786

Type: Neutral
Formula: C₁₁H₁₅N₅O₃

SMILES:

O1C(CO)C(O)CC1n1c2ncnc(NC)c2nc1

InChI:

InChI=1/C11H15N5O3/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(18)7(3-17)19-8/h4-8,17-18H,2-3H2,1H3,(H,12,13,14)/t6-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.217 kcal/mol

Physical Properties
Molecular Weight: 265.273 g/mol	logS: -1.44257	SlogP: -0.3958	Reactive groups: 0

Topological Properties
Globularity: 0.0585792	Sterimol/B1: 3.3081	Sterimol/B2: 3.39906	Sterimol/B3: 3.41608
Sterimol/B4: 4.95332	Sterimol/L: 14.9742

Surface and Volume Properties
Accessible surface: 484.897	Positive charged surface: 403.776	Negative charged surface: 81.1212	Volume: 238
Hydrophobic surface: 272.202	Hydrophilic surface: 212.695

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.