MMsINC Database Search


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MMsINC code: MMs02626699

Type: Neutral
Formula: C₉H₁₁N₅O₃

SMILES:

O1C(OCC1n1c2ncnc(N)c2nc1)CO

InChI:

InChI=1/C9H11N5O3/c10-8-7-9(12-3-11-8)14(4-13-7)5-2-16-6(1-15)17-5/h3-6,15H,1-2H2,(H2,10,11,12)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1497 kcal/mol

Physical Properties
Molecular Weight: 237.219 g/mol	logS: -1.39113	SlogP: -0.6322	Reactive groups: 0

Topological Properties
Globularity: 0.0426371	Sterimol/B1: 2.48889	Sterimol/B2: 2.60165	Sterimol/B3: 3.48575
Sterimol/B4: 5.53786	Sterimol/L: 13.6984

Surface and Volume Properties
Accessible surface: 426.093	Positive charged surface: 346.349	Negative charged surface: 79.7441	Volume: 201
Hydrophobic surface: 197.654	Hydrophilic surface: 228.439

Pharmacophoric Properties
Hydrogen bond donors: 2	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.