MMsINC Database Search


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MMsINC code: MMs03187627

Type: Neutral
Formula: C₁₅H₂₀N₄O₄

SMILES:

O=C(NC(C)C)C1N(CCC1)C(=O)Nc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H20N4O4/c1-10(2)16-14(20)13-8-5-9-18(13)15(21)17-11-6-3-4-7-12(11)19(22)23/h3-4,6-7,10,13H,5,8-9H2,1-2H3,(H,16,20)(H,17,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1449 kcal/mol

Physical Properties
Molecular Weight: 320.349 g/mol	logS: -3.4918	SlogP: 2.1157	Reactive groups: 0

Topological Properties
Globularity: 0.0914484	Sterimol/B1: 3.55254	Sterimol/B2: 3.78644	Sterimol/B3: 4.02474
Sterimol/B4: 7.51883	Sterimol/L: 14.7223

Surface and Volume Properties
Accessible surface: 565.281	Positive charged surface: 350.113	Negative charged surface: 215.168	Volume: 295.875
Hydrophobic surface: 404.532	Hydrophilic surface: 160.749

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.