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MMsINC code: MMs02626449

Type: Neutral
Formula: C₁₅H₁₈N₄O₃

SMILES:

OCCN1CCN(CC1)c1cc([N+](=O)[O-])cc2c1nccc2

InChI:

InChI=1/C15H18N4O3/c20-9-8-17-4-6-18(7-5-17)14-11-13(19(21)22)10-12-2-1-3-16-15(12)14/h1-3,10-11,20H,4-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.018 kcal/mol

Physical Properties
Molecular Weight: 302.334 g/mol	logS: -2.53525	SlogP: 1.2573	Reactive groups: 0

Topological Properties
Globularity: 0.07951	Sterimol/B1: 3.00828	Sterimol/B2: 3.13554	Sterimol/B3: 4.17756
Sterimol/B4: 8.46649	Sterimol/L: 14.8377

Surface and Volume Properties
Accessible surface: 537.184	Positive charged surface: 369.749	Negative charged surface: 161.9	Volume: 277.5
Hydrophobic surface: 379.086	Hydrophilic surface: 158.098

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02626450
PUBCHEM-ZINC00010772