MMsINC Database Search


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MMsINC code: MMs03322777

Type: Neutral
Formula: C₈H₁₁N₅O₂

SMILES:

OC(Cn1c2c(nc(nc2)N)nc1)CO

InChI:

InChI=1/C8H11N5O2/c9-8-10-1-6-7(12-8)11-4-13(6)2-5(15)3-14/h1,4-5,14-15H,2-3H2,(H2,9,10,12)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.12525 kcal/mol

Physical Properties
Molecular Weight: 209.209 g/mol	logS: -1.28349	SlogP: -0.9719	Reactive groups: 0

Topological Properties
Globularity: 0.0562733	Sterimol/B1: 2.22888	Sterimol/B2: 2.57637	Sterimol/B3: 3.57546
Sterimol/B4: 5.58817	Sterimol/L: 13.0464

Surface and Volume Properties
Accessible surface: 396.997	Positive charged surface: 297.568	Negative charged surface: 99.4291	Volume: 185.375
Hydrophobic surface: 159.607	Hydrophilic surface: 237.39

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.