MMsINC Database Search


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MMsINC code: MMs02213190

Type: Neutral
Formula: C₁₀H₁₃N₅O₂

SMILES:

O1C(C)C(O)CC1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H13N5O2/c1-5-6(16)2-7(17-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7,16H,2H2,1H3,(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)=45.7236 kcal/mol

Physical Properties
Molecular Weight: 235.247 g/mol	logS: -1.89674	SlogP: 0.1723	Reactive groups: 0

Topological Properties
Globularity: 0.0592063	Sterimol/B1: 2.57077	Sterimol/B2: 2.57099	Sterimol/B3: 3.47455
Sterimol/B4: 5.676	Sterimol/L: 13.8242

Surface and Volume Properties
Accessible surface: 441.211	Positive charged surface: 340.865	Negative charged surface: 100.346	Volume: 211.75
Hydrophobic surface: 201.901	Hydrophilic surface: 239.31

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.