MMsINC Database Search


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MMsINC code: MMs02260621

Type: Neutral
Formula: C₈H₁₂N₄O₃

SMILES:

O1C(CCC1N1C=NC(=NC1=O)N)CO

InChI:

InChI=1/C8H12N4O3/c9-7-10-4-12(8(14)11-7)6-2-1-5(3-13)15-6/h4-6,13H,1-3H2,(H2,9,11,14)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-34.0181 kcal/mol

Physical Properties
Molecular Weight: 212.209 g/mol	logS: -1.04278	SlogP: -0.7376	Reactive groups: 0

Topological Properties
Globularity: 0.0742924	Sterimol/B1: 2.88949	Sterimol/B2: 3.29554	Sterimol/B3: 3.72468
Sterimol/B4: 5.25542	Sterimol/L: 11.9836

Surface and Volume Properties
Accessible surface: 389.305	Positive charged surface: 286.99	Negative charged surface: 102.314	Volume: 184.75
Hydrophobic surface: 159.114	Hydrophilic surface: 230.191

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.