MMsINC Database Search


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MMsINC code: MMs02403658

Type: Neutral
Formula: C₁₆H₁₉N₅O₄

SMILES:

O=[N+]([O-])c1ccccc1NCCNCCNc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H19N5O4/c22-20(23)15-7-3-1-5-13(15)18-11-9-17-10-12-19-14-6-2-4-8-16(14)21(24)25/h1-8,17-19H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.178 kcal/mol

Physical Properties
Molecular Weight: 345.359 g/mol	logS: -4.11954	SlogP: 2.6166	Reactive groups: 0

Topological Properties
Globularity: 0.00786601	Sterimol/B1: 2.55823	Sterimol/B2: 2.57617	Sterimol/B3: 2.76285
Sterimol/B4: 6.75202	Sterimol/L: 19.7458

Surface and Volume Properties
Accessible surface: 620.417	Positive charged surface: 327.063	Negative charged surface: 293.354	Volume: 313.375
Hydrophobic surface: 430.205	Hydrophilic surface: 190.212

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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

MMs02403659
NCID-ZINC04774058