MMsINC Database Search


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MMsINC code: MMs01088418

Type: Ionized
Formula: C₁₇H₂₃N₆O₄+

SMILES:

O=[N+]([O-])c1ccc(NCC[NH3+])cc1NCCCNc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H22N6O4/c18-8-11-20-14-4-7-17(23(26)27)16(12-14)21-10-1-9-19-13-2-5-15(6-3-13)22(24)25/h2-7,12,19-21H,1,8-11,18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.527 kcal/mol

Physical Properties
Molecular Weight: 375.409 g/mol	logS: -4.0178	SlogP: 2.0709	Reactive groups: 0

Topological Properties
Globularity: 0.00646864	Sterimol/B1: 2.37763	Sterimol/B2: 2.38014	Sterimol/B3: 6.04599
Sterimol/B4: 6.37888	Sterimol/L: 21.3955

Surface and Volume Properties
Accessible surface: 680.722	Positive charged surface: 416.617	Negative charged surface: 264.105	Volume: 348.5
Hydrophobic surface: 397.558	Hydrophilic surface: 283.164

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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: 0

search links for this molecule:

Parent related molecule:

MMs01088417
CHEMSTAR-ZINC04017986