MMsINC Database Search


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MMsINC code: MMs03175056

Type: Neutral
Formula: C₁₀H₁₃N₅O₃

SMILES:

O1CC(O)C(n2c3ncnc(N)c3nc2)CC1O

InChI:

InChI=1/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)5-1-7(17)18-2-6(5)16/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7455 kcal/mol

Physical Properties
Molecular Weight: 251.246 g/mol	logS: -1.36699	SlogP: -0.8553	Reactive groups: 0

Topological Properties
Globularity: 0.13806	Sterimol/B1: 2.47375	Sterimol/B2: 2.91177	Sterimol/B3: 4.55586
Sterimol/B4: 5.94533	Sterimol/L: 13.378

Surface and Volume Properties
Accessible surface: 435.628	Positive charged surface: 344.964	Negative charged surface: 90.6641	Volume: 216.5
Hydrophobic surface: 177.813	Hydrophilic surface: 257.815

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.