MMsINC Database Search


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MMsINC code: MMs03256055

Type: Neutral
Formula: C₉H₁₁N₅O₃

SMILES:

O1CC(O)C(O)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C9H11N5O3/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(16)4(15)1-17-9/h2-4,6,9,15-16H,1H2,(H2,10,11,12)/t4-,6+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1602 kcal/mol

Physical Properties
Molecular Weight: 237.219 g/mol	logS: -1.16522	SlogP: -1.2454	Reactive groups: 0

Topological Properties
Globularity: 0.092461	Sterimol/B1: 2.52656	Sterimol/B2: 2.71716	Sterimol/B3: 4.1286
Sterimol/B4: 5.96097	Sterimol/L: 13.2685

Surface and Volume Properties
Accessible surface: 419.03	Positive charged surface: 335.296	Negative charged surface: 83.734	Volume: 198.75
Hydrophobic surface: 165.258	Hydrophilic surface: 253.772

Pharmacophoric Properties
Hydrogen bond donors: 3	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.