MMsINC Database Search


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MMsINC code: MMs02473865

Type: Neutral
Formula: C₉H₁₂N₄O₂

SMILES:

O=C1N=CNc2n(cnc12)CCCCO

InChI:

InChI=1/C9H12N4O2/c14-4-2-1-3-13-6-12-7-8(13)10-5-11-9(7)15/h5-6,14H,1-4H2,(H,10,11,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5925 kcal/mol

Physical Properties
Molecular Weight: 208.221 g/mol	logS: -1.25114	SlogP: 0.516	Reactive groups: 0

Topological Properties
Globularity: 0.0732385	Sterimol/B1: 2.54523	Sterimol/B2: 3.05695	Sterimol/B3: 3.07662
Sterimol/B4: 6.56047	Sterimol/L: 13.8608

Surface and Volume Properties
Accessible surface: 413.959	Positive charged surface: 304.778	Negative charged surface: 109.181	Volume: 193.125
Hydrophobic surface: 223.373	Hydrophilic surface: 190.586

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.