MMsINC Database Search


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MMsINC code: MMs01242951

Type: Neutral
Formula: C₉H₁₂N₄O₃

SMILES:

Oc1c(\C=N\NC(=O)N)c(cnc1C)CO

InChI:

InChI=1/C9H12N4O3/c1-5-8(15)7(3-12-13-9(10)16)6(4-14)2-11-5/h2-3,14-15H,4H2,1H3,(H3,10,13,16)/b12-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8432 kcal/mol

Physical Properties
Molecular Weight: 224.22 g/mol	logS: -0.18178	SlogP: -0.14348	Reactive groups: 0

Topological Properties
Globularity: 0.0187264	Sterimol/B1: 1.969	Sterimol/B2: 2.46077	Sterimol/B3: 2.51712
Sterimol/B4: 8.33619	Sterimol/L: 12.3665

Surface and Volume Properties
Accessible surface: 425.883	Positive charged surface: 310.412	Negative charged surface: 115.471	Volume: 200.125
Hydrophobic surface: 182.985	Hydrophilic surface: 242.898

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.