MMsINC Database Search


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MMsINC code: MMs02325042

Type: Neutral
Formula: C₉H₁₂N₄O₄

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\N(C(=O)N(C)C)C

InChI:

InChI=1/C9H12N4O4/c1-11(2)9(14)12(3)10-6-7-4-5-8(17-7)13(15)16/h4-6H,1-3H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7623 kcal/mol

Physical Properties
Molecular Weight: 240.219 g/mol	logS: -2.25255	SlogP: 1.1351	Reactive groups: 0

Topological Properties
Globularity: 0.0248419	Sterimol/B1: 2.494	Sterimol/B2: 2.61212	Sterimol/B3: 3.24459
Sterimol/B4: 6.33679	Sterimol/L: 13.3451

Surface and Volume Properties
Accessible surface: 448.432	Positive charged surface: 297.835	Negative charged surface: 150.597	Volume: 210.75
Hydrophobic surface: 293.085	Hydrophilic surface: 155.347

Pharmacophoric Properties
Hydrogen bond donors: 0	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.