MMsINC Database Search


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MMsINC code: MMs03180921

Type: Neutral
Formula: C₁₀H₁₄N₆O₃

SMILES:

O1C(CO)C(O)CC1n1c2nc(nc(N)c2nc1)N

InChI:

InChI=1/C10H14N6O3/c11-8-7-9(15-10(12)14-8)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H4,11,12,14,15)/t4-,5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.681 kcal/mol

Physical Properties
Molecular Weight: 266.261 g/mol	logS: -1.68961	SlogP: -1.2731	Reactive groups: 0

Topological Properties
Globularity: 0.0806376	Sterimol/B1: 2.50338	Sterimol/B2: 3.59752	Sterimol/B3: 4.00037
Sterimol/B4: 6.33767	Sterimol/L: 13.6825

Surface and Volume Properties
Accessible surface: 476.459	Positive charged surface: 379.418	Negative charged surface: 97.0417	Volume: 227.5
Hydrophobic surface: 169.905	Hydrophilic surface: 306.554

Pharmacophoric Properties
Hydrogen bond donors: 4	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.