MMsINC Database Search


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MMsINC code: MMs03189451

Type: Neutral
Formula: C₉H₁₂N₆O₃

SMILES:

O1C(n2c3nnnc(N)c3nc2)C(O)CC1CO

InChI:

InChI=1/C9H12N6O3/c10-7-6-8(13-14-12-7)15(3-11-6)9-5(17)1-4(2-16)18-9/h3-5,9,16-17H,1-2H2,(H2,10,12,13)/t4-,5-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0429 kcal/mol

Physical Properties
Molecular Weight: 252.234 g/mol	logS: -0.71907	SlogP: -1.4603	Reactive groups: 0

Topological Properties
Globularity: 0.0836007	Sterimol/B1: 2.45986	Sterimol/B2: 3.28244	Sterimol/B3: 3.56592
Sterimol/B4: 5.23235	Sterimol/L: 13.8044

Surface and Volume Properties
Accessible surface: 439.303	Positive charged surface: 309.119	Negative charged surface: 100.648	Volume: 211
Hydrophobic surface: 203.334	Hydrophilic surface: 235.969

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.