MMsINC Database Search


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MMsINC code: MMs02626319

Type: Neutral
Formula: C₉H₁₂N₆O₃

SMILES:

O1C(OCC1n1c2nc(nc(N)c2nc1)N)CO

InChI:

InChI=1/C9H12N6O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-2-17-5(1-16)18-4/h3-5,16H,1-2H2,(H4,10,11,13,14)/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2132 kcal/mol

Physical Properties
Molecular Weight: 252.234 g/mol	logS: -1.71375	SlogP: -1.05	Reactive groups: 0

Topological Properties
Globularity: 0.0380493	Sterimol/B1: 2.64693	Sterimol/B2: 2.73705	Sterimol/B3: 3.48576
Sterimol/B4: 6.24513	Sterimol/L: 13.4691

Surface and Volume Properties
Accessible surface: 452.669	Positive charged surface: 366.946	Negative charged surface: 85.7226	Volume: 211.75
Hydrophobic surface: 177.794	Hydrophilic surface: 274.875

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.