MMsINC Database Search


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MMsINC code: MMs02426086

Type: Neutral
Formula: C₉H₁₅N₃O₄

SMILES:

OC(NO)(NO)CC(NO)c1ccccc1

InChI:

InChI=1/C9H15N3O4/c13-9(11-15,12-16)6-8(10-14)7-4-2-1-3-5-7/h1-5,8,10-16H,6H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9094 kcal/mol

Physical Properties
Molecular Weight: 229.236 g/mol	logS: 0.04616	SlogP: -0.2042	Reactive groups: 0

Topological Properties
Globularity: 0.116486	Sterimol/B1: 2.61251	Sterimol/B2: 3.75987	Sterimol/B3: 4.01424
Sterimol/B4: 4.37214	Sterimol/L: 13.0931

Surface and Volume Properties
Accessible surface: 422.266	Positive charged surface: 277.036	Negative charged surface: 145.23	Volume: 208.375
Hydrophobic surface: 200.489	Hydrophilic surface: 221.777

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.