MMsINC Database Search


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MMsINC code: MMs03287541

Type: Neutral
Formula: C₁₃H₁₇N₅O₃

SMILES:

O1C(CO)C(OCC=C)CC1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C13H17N5O3/c1-2-3-20-8-4-10(21-9(8)5-19)18-7-17-11-12(14)15-6-16-13(11)18/h2,6-10,19H,1,3-5H2,(H2,14,15,16)/t8-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6224 kcal/mol

Physical Properties
Molecular Weight: 291.311 g/mol	logS: -2.2084	SlogP: 0.355	Reactive groups: 0

Topological Properties
Globularity: 0.0629044	Sterimol/B1: 2.097	Sterimol/B2: 2.56992	Sterimol/B3: 3.58756
Sterimol/B4: 9.3273	Sterimol/L: 15.3994

Surface and Volume Properties
Accessible surface: 540.721	Positive charged surface: 404.645	Negative charged surface: 136.076	Volume: 268.5
Hydrophobic surface: 258.002	Hydrophilic surface: 282.719

Pharmacophoric Properties
Hydrogen bond donors: 2	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.