MMsINC Database Search


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MMsINC code: MMs03203294

Type: Neutral
Formula: C₈H₁₂N₄O₃

SMILES:

O=C(NC)Cn1c(cnc1[N+](=O)[O-])CC

InChI:

InChI=1/C8H12N4O3/c1-3-6-4-10-8(12(14)15)11(6)5-7(13)9-2/h4H,3,5H2,1-2H3,(H,9,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2873 kcal/mol

Physical Properties
Molecular Weight: 212.209 g/mol	logS: -1.96281	SlogP: 0.36607	Reactive groups: 0

Topological Properties
Globularity: 0.155066	Sterimol/B1: 2.41173	Sterimol/B2: 2.51908	Sterimol/B3: 3.76478
Sterimol/B4: 8.4525	Sterimol/L: 11.3858

Surface and Volume Properties
Accessible surface: 401.22	Positive charged surface: 270.214	Negative charged surface: 131.007	Volume: 190.125
Hydrophobic surface: 232.695	Hydrophilic surface: 168.525

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.