MMsINC Database Search


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MMsINC code: MMs02439678

Type: Neutral
Formula: C₉H₁₂N₆O₃

SMILES:

O1CC(n2nnc3c2ncnc3N)C(O)C1CO

InChI:

InChI=1/C9H12N6O3/c10-8-6-9(12-3-11-8)15(14-13-6)4-2-18-5(1-16)7(4)17/h3-5,7,16-17H,1-2H2,(H2,10,11,12)/t4-,5+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6306 kcal/mol

Physical Properties
Molecular Weight: 252.234 g/mol	logS: -0.63657	SlogP: -1.8079	Reactive groups: 0

Topological Properties
Globularity: 0.085534	Sterimol/B1: 2.51113	Sterimol/B2: 3.30579	Sterimol/B3: 4.0654
Sterimol/B4: 5.51549	Sterimol/L: 14.7163

Surface and Volume Properties
Accessible surface: 440.945	Positive charged surface: 319.816	Negative charged surface: 121.129	Volume: 210.875
Hydrophobic surface: 157.492	Hydrophilic surface: 283.453

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.