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MMsINC code: MMs02368127

Type: Ionized
Formula: C₁₄H₂₄N₇O₂+

SMILES:

O(CCC[NH2+]Cc1nc2c(nc(nc2N)N)nc1)CCOCC

InChI:

InChI=1/C14H23N7O2/c1-2-22-6-7-23-5-3-4-17-8-10-9-18-13-11(19-10)12(15)20-14(16)21-13/h9,17H,2-8H2,1H3,(H4,15,16,18,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8278 kcal/mol

Physical Properties
Molecular Weight: 322.393 g/mol	logS: -1.86205	SlogP: -0.6428	Reactive groups: 0

Topological Properties
Globularity: 0.0241252	Sterimol/B1: 2.33042	Sterimol/B2: 2.41671	Sterimol/B3: 4.2934
Sterimol/B4: 7.76819	Sterimol/L: 19.3117

Surface and Volume Properties
Accessible surface: 648.542	Positive charged surface: 544.268	Negative charged surface: 104.275	Volume: 311.625
Hydrophobic surface: 369.978	Hydrophilic surface: 278.564

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: 1

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Parent related molecule:

MMs02368126
NCID-ZINC01762563