MMsINC Database Search


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MMsINC code: MMs02397460

Type: Neutral
Formula: C₉H₁₂N₄O₅

SMILES:

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

InChI:

InChI=1/C9H12N4O5/c1-10-9(15)12(4-5-14)11-6-7-2-3-8(18-7)13(16)17/h2-3,6,14H,4-5H2,1H3,(H,10,15)/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6263 kcal/mol

Physical Properties
Molecular Weight: 256.218 g/mol	logS: -2.156	SlogP: 0.1554	Reactive groups: 0

Topological Properties
Globularity: 0.339341	Sterimol/B1: 2.21611	Sterimol/B2: 4.18432	Sterimol/B3: 5.16877
Sterimol/B4: 6.81903	Sterimol/L: 12.1069

Surface and Volume Properties
Accessible surface: 444.681	Positive charged surface: 288.85	Negative charged surface: 155.831	Volume: 217.375
Hydrophobic surface: 255.024	Hydrophilic surface: 189.657

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.