MMsINC Database Search


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MMsINC code: MMs00796014

Type: Neutral
Formula: C₁₄H₁₈N₄O₄

SMILES:

O=C(N)C1CCN(CC1)CC(=O)Nc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H18N4O4/c15-14(20)10-5-7-17(8-6-10)9-13(19)16-11-3-1-2-4-12(11)18(21)22/h1-4,10H,5-9H2,(H2,15,20)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1818 kcal/mol

Physical Properties
Molecular Weight: 306.322 g/mol	logS: -2.86251	SlogP: 0.7306	Reactive groups: 0

Topological Properties
Globularity: 0.073636	Sterimol/B1: 2.26808	Sterimol/B2: 2.38047	Sterimol/B3: 4.94333
Sterimol/B4: 6.08929	Sterimol/L: 15.5608

Surface and Volume Properties
Accessible surface: 522.46	Positive charged surface: 330.763	Negative charged surface: 191.696	Volume: 272.625
Hydrophobic surface: 323.951	Hydrophilic surface: 198.509

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

MMs00796015
CHEMBRIDGE-ZINC04833993